(1S,3Z)-3-[(2E)-2-[1-(3-hydroxy-3-methylbut-1-ynyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol

C24H34O2 — CID 142600853

IUPAC(1S,3Z)-3-[(2E)-2-[1-(3-hydroxy-3-methylbut-1-ynyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
SMILESC=C1/C(=C\C=C2/CCCC3(C)C(C#CC(C)(C)O)CCC23)CCC[C@@H]1O
InChIInChI=1S/C24H34O2/c1-17-18(7-5-9-22(17)25)10-11-19-8-6-15-24(4)20(12-13-21(19)24)14-16-23(2,3)26/h10-11,20-22,25-26H,1,5-9,12-13,15H2,2-4H3/b18-10-,19-11+/t20?,21?,22-,24?/m0/s1
InChIKeyIJZZWXIMKIZNEG-DIVYUSABSA-N
MW354.53 g/mol
LogP4.93
Rot. Bonds1

About (1S,3Z)-3-[(2E)-2-[1-(3-hydroxy-3-methylbut-1-ynyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol

(1S,3Z)-3-[(2E)-2-[1-(3-hydroxy-3-methylbut-1-ynyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol (PubChem CID 142600853) has the molecular formula C24H34O2 and a molecular weight of 354.53 g/mol. Its IUPAC name is (1S,3Z)-3-[(2E)-2-[1-(3-hydroxy-3-methylbut-1-ynyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Name(1S,3Z)-3-[(2E)-2-[1-(3-hydroxy-3-methylbut-1-ynyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
PubChem CID142600853
Molecular FormulaC24H34O2
Molecular Weight354.53 g/mol
Exact Mass354.26
IUPAC Name(1S,3Z)-3-[(2E)-2-[1-(3-hydroxy-3-methylbut-1-ynyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
SMILESC=C1/C(=C\C=C2/CCCC3(C)C(C#CC(C)(C)O)CCC23)CCC[C@@H]1O
InChIInChI=1S/C24H34O2/c1-17-18(7-5-9-22(17)25)10-11-19-8-6-15-24(4)20(12-13-21(19)24)14-16-23(2,3)26/h10-11,20-22,25-26H,1,5-9,12-13,15H2,2-4H3/b18-10-,19-11+/t20?,21?,22-,24?/m0/s1
InChIKeyIJZZWXIMKIZNEG-DIVYUSABSA-N
XLogP4.93
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3Z)-3-[(2E)-2-[1-(3-hydroxy-3-methylbut-1-ynyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol with MolForge

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Related Compounds

(1S,3Z)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 59061874
(3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 170043991
(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,2-dimethylheptan-3-one
CID 143259353
(1S,3Z)-3-[(2E)-2-[(7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 89078727
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 137350067
6-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhex-3-yn-2-ol
CID 143226984
(3Z)-3-[(2E)-2-[7a-methyl-1-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 170043411
1-[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-3,3-dimethylbutan-2-one
CID 143259339
trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-(1,1-dihydroxyethyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 56626217
N-[(2S)-2-[(1R,3aS,4E)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-N,2,2-trimethylpropanamide
CID 143259306
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,3S)-3-ethenyl-6-hydroxy-6-methylhept-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 135665114
(5E)-5-[(2Z)-2-[(1S,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 59966631

Frequently Asked Questions

What is the IUPAC name of (1S,3Z)-3-[(2E)-2-[1-(3-hydroxy-3-methylbut-1-ynyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol?
The IUPAC name of (1S,3Z)-3-[(2E)-2-[1-(3-hydroxy-3-methylbut-1-ynyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol (CID 142600853) is (1S,3Z)-3-[(2E)-2-[1-(3-hydroxy-3-methylbut-1-ynyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol.
What is the SMILES notation for (1S,3Z)-3-[(2E)-2-[1-(3-hydroxy-3-methylbut-1-ynyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol?
The canonical SMILES for (1S,3Z)-3-[(2E)-2-[1-(3-hydroxy-3-methylbut-1-ynyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol is C=C1/C(=C\C=C2/CCCC3(C)C(C#CC(C)(C)O)CCC23)CCC[C@@H]1O.
What is the InChIKey of (1S,3Z)-3-[(2E)-2-[1-(3-hydroxy-3-methylbut-1-ynyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol?
The InChIKey is IJZZWXIMKIZNEG-DIVYUSABSA-N. The full InChI is InChI=1S/C24H34O2/c1-17-18(7-5-9-22(17)25)10-11-19-8-6-15-24(4)20(12-13-21(19)24)14-16-23(2,3)26/h10-11,20-22,25-26H,1,5-9,12-13,15H2,2-4H3/b18-10-,19-11+/t20?,21?,22-,24?/m0/s1.
What are the key properties of (1S,3Z)-3-[(2E)-2-[1-(3-hydroxy-3-methylbut-1-ynyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol?
(1S,3Z)-3-[(2E)-2-[1-(3-hydroxy-3-methylbut-1-ynyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol has a molecular weight of 354.53 g/mol, XLogP of 4.93, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3Z)-3-[(2E)-2-[1-(3-hydroxy-3-methylbut-1-ynyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol is sourced from PubChem (CID 142600853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).