[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

C31H43ClOS — CID 10117736

IUPAC[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
SMILESC=C1/C(=C\C=C2/CCC[C@@]3(C)C2CCC3[C@@H](C)CSc2cc(CO)ccc2Cl)C[C@@H](C)C[C@@H]1C
InChIInChI=1S/C31H43ClOS/c1-20-15-21(2)23(4)26(16-20)10-9-25-7-6-14-31(5)27(11-12-28(25)31)22(3)19-34-30-17-24(18-33)8-13-29(30)32/h8-10,13,17,20-22,27-28,33H,4,6-7,11-12,14-16,18-19H2,1-3,5H3/b25-9+,26-10-/t20-,21-,22-,27?,28?,31+/m0/s1
InChIKeyKAAYEVIRVXYMBO-AXYYWCQASA-N
MW499.20 g/mol
LogP9.25
Rot. Bonds6

About [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

[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 (PubChem CID 10117736) has the molecular formula C31H43ClOS and a molecular weight of 499.20 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID10117736
Molecular FormulaC31H43ClOS
Molecular Weight499.20 g/mol
Exact Mass498.27
IUPAC Name[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
SMILESC=C1/C(=C\C=C2/CCC[C@@]3(C)C2CCC3[C@@H](C)CSc2cc(CO)ccc2Cl)C[C@@H](C)C[C@@H]1C
InChIInChI=1S/C31H43ClOS/c1-20-15-21(2)23(4)26(16-20)10-9-25-7-6-14-31(5)27(11-12-28(25)31)22(3)19-34-30-17-24(18-33)8-13-29(30)32/h8-10,13,17,20-22,27-28,33H,4,6-7,11-12,14-16,18-19H2,1-3,5H3/b25-9+,26-10-/t20-,21-,22-,27?,28?,31+/m0/s1
InChIKeyKAAYEVIRVXYMBO-AXYYWCQASA-N
XLogP9.25
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.20
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [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 with MolForge

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Related Compounds

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
trans-(1S,3Z,5S)-3-[(2E)-2-[(3aS,7aR)-1-[(2R)-5-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-4-methylidenecyclohexan-1-ol;bis(yttrium)
CID 59087067
trans-(1S,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-4-methylidenecyclohexan-1-ol
CID 58723205
trans-(1S,3Z,5S)-3-[(2E)-2-[(3aS,7aR)-1-[(E,2S)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-4-methylidenecyclohexan-1-ol
CID 153489125
trans-(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol
CID 88923584
(1R,3aS,4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;trans-(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-(cyclopropylmethylamino)-4-methylidenecyclohexan-1-ol
CID 157269128
(1R,2R,3S,5Z)-5-[2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,2,3-triol
CID 88817151
(1R,3aS,4E,7aR)-4-(2-cyclohexylideneethylidene)-1-[(E,2R)-5-cyclopropylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;(E,4R)-4-[(3aS,4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-one
CID 91376757
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
(4E,7aR)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-1-[(E,2R)-5-methoxy-6,6-dimethylnon-3-en-7-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene
CID 59884395
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CCC3[C@@H](C)CSc2cc(CO)ccc2Cl)C[C@@H](C)C[C@@H]1C.
What is the InChIKey of [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?
The InChIKey is KAAYEVIRVXYMBO-AXYYWCQASA-N. The full InChI is InChI=1S/C31H43ClOS/c1-20-15-21(2)23(4)26(16-20)10-9-25-7-6-14-31(5)27(11-12-28(25)31)22(3)19-34-30-17-24(18-33)8-13-29(30)32/h8-10,13,17,20-22,27-28,33H,4,6-7,11-12,14-16,18-19H2,1-3,5H3/b25-9+,26-10-/t20-,21-,22-,27?,28?,31+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 499.20 g/mol, XLogP of 9.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 10117736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).