(3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethyl)cyclohexane-1,3-diol

C30H52O4S — CID 102175050

IUPAC(3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethyl)cyclohexane-1,3-diol
SMILESCCC(O)(CC)CCCS[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\CC(O)C(CCO)[C@H](O)C3)CCC[C@]12C
InChIInChI=1S/C30H52O4S/c1-5-30(34,6-2)16-8-18-35-21(3)25-12-13-26-23(9-7-15-29(25,26)4)11-10-22-19-27(32)24(14-17-31)28(33)20-22/h10-11,21,24-28,31-34H,5-9,12-20H2,1-4H3/b22-10-,23-11+/t21-,24?,25+,26-,27+,28?,29+/m0/s1
InChIKeyGMCCMVLDEMCOLZ-TURIKFGZSA-N
MW508.81 g/mol
LogP6.02
Rot. Bonds11

About (3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethyl)cyclohexane-1,3-diol

(3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethyl)cyclohexane-1,3-diol (PubChem CID 102175050) has the molecular formula C30H52O4S and a molecular weight of 508.81 g/mol. Its IUPAC name is (3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethyl)cyclohexane-1,3-diol.

Molecular Properties

Compound Name(3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethyl)cyclohexane-1,3-diol
PubChem CID102175050
Molecular FormulaC30H52O4S
Molecular Weight508.81 g/mol
Exact Mass508.36
IUPAC Name(3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethyl)cyclohexane-1,3-diol
SMILESCCC(O)(CC)CCCS[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\CC(O)C(CCO)[C@H](O)C3)CCC[C@]12C
InChIInChI=1S/C30H52O4S/c1-5-30(34,6-2)16-8-18-35-21(3)25-12-13-26-23(9-7-15-29(25,26)4)11-10-22-19-27(32)24(14-17-31)28(33)20-22/h10-11,21,24-28,31-34H,5-9,12-20H2,1-4H3/b22-10-,23-11+/t21-,24?,25+,26-,27+,28?,29+/m0/s1
InChIKeyGMCCMVLDEMCOLZ-TURIKFGZSA-N
XLogP6.02
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.81
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethyl)cyclohexane-1,3-diol with MolForge

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Related Compounds

(3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol
CID 102175081
trans-(1R,3R)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)cyclohexane-1,3-diol
CID 10344326
5-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)cyclohexane-1,3-diol
CID 162884538
trans-(1R,3R)-5-[(2E)-2-[(7aS)-1-[(1R)-1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 122525234
trans-(1R,3R)-5-[(2E)-2-[(1R,7aR)-1-[(2R,3S)-3-(3-hydroxypropyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 46919035
trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(hydroxymethyl)cyclohexane-1,3-diol
CID 10717713
trans-(1R,3R)-5-[2-[(7aR)-1-(6-hydroxy-6-methyloctan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 91403967
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-ethyl-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 46901451
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 126549796
(3R)-5-[(2E)-2-[(7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 89279694
trans-(1R,3R)-5-[2-[(1R,3aS,7aR)-1-[(2S)-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123776289
trans-(1R,3R)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 89289828

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethyl)cyclohexane-1,3-diol?
The IUPAC name of (3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethyl)cyclohexane-1,3-diol (CID 102175050) is (3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethyl)cyclohexane-1,3-diol.
What is the SMILES notation for (3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethyl)cyclohexane-1,3-diol?
The canonical SMILES for (3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethyl)cyclohexane-1,3-diol is CCC(O)(CC)CCCS[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\CC(O)C(CCO)[C@H](O)C3)CCC[C@]12C.
What is the InChIKey of (3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethyl)cyclohexane-1,3-diol?
The InChIKey is GMCCMVLDEMCOLZ-TURIKFGZSA-N. The full InChI is InChI=1S/C30H52O4S/c1-5-30(34,6-2)16-8-18-35-21(3)25-12-13-26-23(9-7-15-29(25,26)4)11-10-22-19-27(32)24(14-17-31)28(33)20-22/h10-11,21,24-28,31-34H,5-9,12-20H2,1-4H3/b22-10-,23-11+/t21-,24?,25+,26-,27+,28?,29+/m0/s1.
What are the key properties of (3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethyl)cyclohexane-1,3-diol?
(3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethyl)cyclohexane-1,3-diol has a molecular weight of 508.81 g/mol, XLogP of 6.02, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethyl)cyclohexane-1,3-diol is sourced from PubChem (CID 102175050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).