trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[3-(hydroxymethyl)phenyl]sulfanylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C29H40O3S — CID 10140006

IUPACtrans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[3-(hydroxymethyl)phenyl]sulfanylpropan-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)C2CCC3[C@@H](C)CSc2cccc(CO)c2)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C29H40O3S/c1-19(18-33-25-8-4-6-21(14-25)17-30)26-11-12-27-22(7-5-13-29(26,27)3)9-10-23-15-24(31)16-28(32)20(23)2/h4,6,8-10,14,19,24,26-28,30-32H,2,5,7,11-13,15-18H2,1,3H3/b22-9+,23-10-/t19-,24+,26?,27?,28-,29+/m0/s1
InChIKeyHABBVHVERXPXAL-LSSPXSQZSA-N
MW468.70 g/mol
LogP6.05
Rot. Bonds6

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

trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[3-(hydroxymethyl)phenyl]sulfanylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 10140006) has the molecular formula C29H40O3S and a molecular weight of 468.70 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[3-(hydroxymethyl)phenyl]sulfanylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[3-(hydroxymethyl)phenyl]sulfanylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID10140006
Molecular FormulaC29H40O3S
Molecular Weight468.70 g/mol
Exact Mass468.27
IUPAC Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[3-(hydroxymethyl)phenyl]sulfanylpropan-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)C2CCC3[C@@H](C)CSc2cccc(CO)c2)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C29H40O3S/c1-19(18-33-25-8-4-6-21(14-25)17-30)26-11-12-27-22(7-5-13-29(26,27)3)9-10-23-15-24(31)16-28(32)20(23)2/h4,6,8-10,14,19,24,26-28,30-32H,2,5,7,11-13,15-18H2,1,3H3/b22-9+,23-10-/t19-,24+,26?,27?,28-,29+/m0/s1
InChIKeyHABBVHVERXPXAL-LSSPXSQZSA-N
XLogP6.05
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.70
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[3-(hydroxymethyl)phenyl]sulfanylpropan-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

5-[2-[7a-methyl-1-[1-(3-propan-2-ylphenyl)sulfanylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 75291282
trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 171318196
trans-(1R,3S,5Z)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 156599249
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 76900454
[3-[(2R)-2-[(4E,7aR)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]sulfanyl-4-chlorophenyl]methanol
CID 10117736
cis-(1S,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 171156750
(3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87899158
trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 11668478
trans-(1R,3S)-5-[(2Z)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 135391135
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 92852870
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87775809
trans-(1S,3R,5E)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 5283723

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[3-(hydroxymethyl)phenyl]sulfanylpropan-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 trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[3-(hydroxymethyl)phenyl]sulfanylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 10140006) is trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[3-(hydroxymethyl)phenyl]sulfanylpropan-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 trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[3-(hydroxymethyl)phenyl]sulfanylpropan-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 trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[3-(hydroxymethyl)phenyl]sulfanylpropan-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)C2CCC3[C@@H](C)CSc2cccc(CO)c2)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[3-(hydroxymethyl)phenyl]sulfanylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is HABBVHVERXPXAL-LSSPXSQZSA-N. The full InChI is InChI=1S/C29H40O3S/c1-19(18-33-25-8-4-6-21(14-25)17-30)26-11-12-27-22(7-5-13-29(26,27)3)9-10-23-15-24(31)16-28(32)20(23)2/h4,6,8-10,14,19,24,26-28,30-32H,2,5,7,11-13,15-18H2,1,3H3/b22-9+,23-10-/t19-,24+,26?,27?,28-,29+/m0/s1.
What are the key properties of trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[3-(hydroxymethyl)phenyl]sulfanylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[3-(hydroxymethyl)phenyl]sulfanylpropan-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 468.70 g/mol, XLogP of 6.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1-[(2R)-1-[3-(hydroxymethyl)phenyl]sulfanylpropan-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 10140006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).