Molecule FYI-1005608

A

Molecule Summary:

ID: FYI-1005608
Names:
InChIKey: RQYISMPLEFNMLU-UHFFFAOYSA-N
SMILES: CC(C)(C)c1cc(CCC(=O)OCC(CO)(CO)CO)cc(C(C)(C)C)c1O

Received at FYIcenter.com on: 2023-11-07

Molecule ID: FYI-1005608 Edit

Molecule Structure InChIKey: RQYISMPLEFNMLU-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)c1cc(CCC(=O)OCC(CO)(CO)CO)cc(C(C)(C)C)c1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005608
FYIcenter.com

 28 28  0  0  0  0  0  0  0  0999 V2000
   12.6368    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0368    4.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 22  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005608-3D
FYIcenter.com

 64 64  0     0  0  0  0  0  0999 V2000
    3.0479   -1.3534   -1.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0466    0.8244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.2751   -1.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8535   -1.4641   -2.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4203    1.2864   -0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781    0.3641    3.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849    1.4565   -1.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828   -2.5657    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    0.8490   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -1.0856    0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709   -0.5360   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    1.1349    1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4821   -0.0911   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721    1.6845    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017   -0.2501    1.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981    1.0791   -1.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    1.0269   -3.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476    3.0141   -1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791   -2.9330    2.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913   -3.2245    1.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677   -3.3190   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570    2.0377    2.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823   -0.0716    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865    2.3820    2.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887   -0.1588   -1.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3502   -1.3627   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3108    1.1817   -1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523    1.1473    2.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027    2.7664    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -0.6135    2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    1.6164   -2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3272    1.3359   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532    0.0110   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    1.5900   -3.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835   -0.0325   -3.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646    1.2258   -3.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    3.4047   -0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724    3.4455   -2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249    3.4073   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085   -4.0236    2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -2.5754    3.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535   -2.5649    2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947   -4.2706    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038   -3.2495    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813   -2.7150    1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330   -4.4052   -0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -3.0670   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061   -3.1050   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919    1.5542    3.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420    2.9604    2.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -0.0404    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -0.9890    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6407   -0.2135   -2.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    0.7450   -1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7694   -2.2677   -0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2052   -1.3494   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6924    1.1657   -2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6982    2.0826   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302    3.0365    2.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148    2.9343    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822   -2.2898   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112   -1.2212   -2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3860   -2.2766   -2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8979    2.0996   -0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 61  1  0  0  0  0
  2 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3 25  1  0  0  0  0
  3 62  1  0  0  0  0
  4 26  1  0  0  0  0
  4 63  1  0  0  0  0
  5 27  1  0  0  0  0
  5 64  1  0  0  0  0
  6 28  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 28  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-13, 754👍, 0💬