(5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C30H42O4S — CID 59886635

IUPAC(5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCS(=O)(=O)c2ccccc2)CC(O)CC1O
InChIInChI=1S/C30H42O4S/c1-21(9-8-18-35(33,34)26-11-5-4-6-12-26)27-15-16-28-23(10-7-17-30(27,28)3)13-14-24-19-25(31)20-29(32)22(24)2/h4-6,11-14,21,25,27-29,31-32H,2,7-10,15-20H2,1,3H3/b23-13+,24-14-/t21-,25?,27-,28?,29?,30-/m1/s1
InChIKeyWHHTYJSXFWUIPC-GWRFMULBSA-N
MW498.73 g/mol
LogP6.02
Rot. Bonds7

About (5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

(5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 59886635) has the molecular formula C30H42O4S and a molecular weight of 498.73 g/mol. Its IUPAC name is (5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Name(5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID59886635
Molecular FormulaC30H42O4S
Molecular Weight498.73 g/mol
Exact Mass498.28
IUPAC Name(5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCS(=O)(=O)c2ccccc2)CC(O)CC1O
InChIInChI=1S/C30H42O4S/c1-21(9-8-18-35(33,34)26-11-5-4-6-12-26)27-15-16-28-23(10-7-17-30(27,28)3)13-14-24-19-25(31)20-29(32)22(24)2/h4-6,11-14,21,25,27-29,31-32H,2,7-10,15-20H2,1,3H3/b23-13+,24-14-/t21-,25?,27-,28?,29?,30-/m1/s1
InChIKeyWHHTYJSXFWUIPC-GWRFMULBSA-N
XLogP6.02
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.73
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol with MolForge

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Related Compounds

(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 9982767
5-[2-(1-{2-[4-(1-Hydroxy-1-methyl-ethyl)-phenylsulfanyl]-1-methyl-ethyl}-7a-methyl-octahydro-inden-4-ylidene)-ethylidene]-4-methylene-cyclohexane-1,3-diol
CID 44331125
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-4-(phenylsulfonimidoyl)but-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 9982688
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-[(4-fluorophenyl)sulfonimidoyl]butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10006229
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 10254192
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-1-[1-(phenylsulfonimidoyl)cyclopropyl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10436341
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 11476880
(1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
CID 11627214
(1R,3S,5Z)-5-[(2E)-2-[(7aS)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 44445025
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2S)-4-(phenylsulfonimidoyl)but-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 11306195
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S)-4-fluoro-4-(phenylsulfonimidoyl)but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 11294991
GS 1500
CID 24779624

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of (5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 59886635) is (5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for (5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for (5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCS(=O)(=O)c2ccccc2)CC(O)CC1O.
What is the InChIKey of (5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is WHHTYJSXFWUIPC-GWRFMULBSA-N. The full InChI is InChI=1S/C30H42O4S/c1-21(9-8-18-35(33,34)26-11-5-4-6-12-26)27-15-16-28-23(10-7-17-30(27,28)3)13-14-24-19-25(31)20-29(32)22(24)2/h4-6,11-14,21,25,27-29,31-32H,2,7-10,15-20H2,1,3H3/b23-13+,24-14-/t21-,25?,27-,28?,29?,30-/m1/s1.
What are the key properties of (5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
(5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 498.73 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 59886635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).