Molecule FYI-1006195

Home > Molecule

A

Molecule Summary:

ID: FYI-1006195
Names:
InChIKey: MVHDOIXBKRPDGA-UHFFFAOYSA-N
SMILES: COc1cc(CC(=O)OCCC(C)C)cc(OC)c1OC

Received at FYIcenter.com on: 2023-11-30

Molecule ID: FYI-1006195 Edit

Molecule Structure InChIKey: MVHDOIXBKRPDGA-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1cc(CC(=O)OCCC(C)C)cc(OC)c1OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1006195
FYIcenter.com

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6374    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006195-3D
FYIcenter.com

 45 45  0  0  0  0  0  0  0  0999 V2000
    1.0265   -0.0593    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3908   -0.2082   -0.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    0.9078   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918    2.2005   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    3.3556   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746    4.7270   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911    5.0592    1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466    4.3261    2.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721    6.2693    1.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838    6.1564    2.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    6.9031    3.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305    6.7563    4.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312    5.2959    4.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604    7.5694    5.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    3.2062   -1.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7909    1.9339   -1.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8940    1.7521   -2.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9018    2.7543   -2.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138    0.7720   -1.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692   -0.4171   -1.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023   -1.5301   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494   -1.0355    0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    0.2822   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    0.6102    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    2.3297    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298    4.7621   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    5.5059   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669    5.1018    2.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    6.5703    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790    7.9658    3.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060    6.5417    4.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077    7.1592    3.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    4.8086    5.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319    4.7182    3.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    5.2291    5.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288    7.2182    6.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212    7.4885    6.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061    8.6291    5.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832    4.0985   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8196    2.3537   -3.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1234    3.0183   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199    3.6421   -3.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470   -2.2984   -2.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -1.2682   -2.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -1.9813   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  2  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  2  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-10, 1900👍, 0💬