Molecule FYI-1014324

A

Molecule Summary:

ID: FYI-1014324
Names:
InChIKey: GXSGZLLXMDVQAS-UHFFFAOYSA-N
SMILES: COc1cc(CCC(C)=O)ccc1OC2OC(CO)C(O)C(O)C2O

Received at FYIcenter.com on: 2025-04-01

Molecule ID: FYI-1014324 Edit

Molecule Structure InChIKey: GXSGZLLXMDVQAS-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1cc(CCC(C)=O)ccc1OC2OC(CO)C(O)C(O)C2O

Download SDF Download SVG Structure in 2D SDF:

FYI-1014324
FYIcenter.com

 25 26  0  0  0  0  0  0  0  0999 V2000
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 22 15  1  0  0  0  0
 23 14  1  0  0  0  0
 24  8  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014324-3D
FYIcenter.com

 49 50  0     1  0  0  0  0  0999 V2000
   -1.9388    0.4582   -0.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2556   -1.6192    0.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -0.2960    0.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0192    2.4069    0.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003   -1.6537   -0.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199    2.9075   -1.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278   -2.2052   -1.6697 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9250    0.4634    0.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5432    0.1498    0.8565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2451    1.2515   -0.1637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5757   -1.0218    0.6903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7555    1.6204   -0.1344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1350   -0.5128    0.7208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3996    2.6035   -1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862   -1.3460    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771   -1.6401   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613   -0.7696    1.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179   -0.7813    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429   -1.3576   -0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0271   -0.4873    1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784   -0.4803    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891    0.9292    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    1.2496    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -2.4738   -2.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4613    2.6046   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4688    0.5574    1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480    0.9237   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473   -1.7882    1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5782    2.1592   -2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0444   -1.0009    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7584    2.7140    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4696   -1.0652   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0670   -0.5497    2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068   -1.5615   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -0.0403    2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645   -0.5951    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6364   -1.5529   -3.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709   -3.2102   -2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014   -2.9208   -3.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9872    3.3840    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5466    2.7263   -0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492    2.6906   -1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 33  1  0  0  0  0
  4 10  1  0  0  0  0
  4 34  1  0  0  0  0
  5 11  1  0  0  0  0
  5 35  1  0  0  0  0
  6 14  1  0  0  0  0
  6 36  1  0  0  0  0
  7 16  1  0  0  0  0
  7 24  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
$$$$

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2025-04-11, 174👍, 0💬