3-[1-(1-hydroxypropan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-2-(3-methylcyclopentyl)propan-1-ol

C22H38O2 — CID 91373175

IUPAC3-[1-(1-hydroxypropan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-2-(3-methylcyclopentyl)propan-1-ol
SMILESCC1CCC(C(C=C2CCCC3(C)C2CCC3C(C)CO)CO)C1
InChIInChI=1S/C22H38O2/c1-15-6-7-17(11-15)19(14-24)12-18-5-4-10-22(3)20(16(2)13-23)8-9-21(18)22/h12,15-17,19-21,23-24H,4-11,13-14H2,1-3H3
InChIKeyOPFVBRNRNNWQNA-UHFFFAOYSA-N
MW334.54 g/mol
LogP4.80
Rot. Bonds5

About 3-[1-(1-hydroxypropan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-2-(3-methylcyclopentyl)propan-1-ol

3-[1-(1-hydroxypropan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-2-(3-methylcyclopentyl)propan-1-ol (PubChem CID 91373175) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is 3-[1-(1-hydroxypropan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-2-(3-methylcyclopentyl)propan-1-ol.

Molecular Properties

Compound Name3-[1-(1-hydroxypropan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-2-(3-methylcyclopentyl)propan-1-ol
PubChem CID91373175
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name3-[1-(1-hydroxypropan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-2-(3-methylcyclopentyl)propan-1-ol
SMILESCC1CCC(C(C=C2CCCC3(C)C2CCC3C(C)CO)CO)C1
InChIInChI=1S/C22H38O2/c1-15-6-7-17(11-15)19(14-24)12-18-5-4-10-22(3)20(16(2)13-23)8-9-21(18)22/h12,15-17,19-21,23-24H,4-11,13-14H2,1-3H3
InChIKeyOPFVBRNRNNWQNA-UHFFFAOYSA-N
XLogP4.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.54
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[1-(1-hydroxypropan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-2-(3-methylcyclopentyl)propan-1-ol with MolForge

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Related Compounds

[(3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate
CID 58019173
(2E)-2-[(1R,3aS,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol
CID 59761068
(2R)-2-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol
CID 162761404
2-(3-methylcyclopentyl)propan-1-ol
CID 14039414
3-[1-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-methylidenecyclopentan-1-ol
CID 90852189
4-ethylidene-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-indene
CID 72511490
6-[7a-methyl-4-[2-(3-methyl-5-pentan-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylheptan-2-ol
CID 91455412
(1R,3aR,4Z,7aR)-4-(bromomethylidene)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 177463192
(2S)-2-[(4E,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol
CID 58887406
(2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol;(2S)-2-[(1R,3aS,4E,7aR)-4-[2-[(3S,5S)-3,5-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol;acetic acid
CID 159938635
5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 85045571
(5Z)-5-[(2E)-2-[1-(5-cyclopropyl-5-hydroxypentan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 131673861

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-hydroxypropan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-2-(3-methylcyclopentyl)propan-1-ol?
The IUPAC name of 3-[1-(1-hydroxypropan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-2-(3-methylcyclopentyl)propan-1-ol (CID 91373175) is 3-[1-(1-hydroxypropan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-2-(3-methylcyclopentyl)propan-1-ol.
What is the SMILES notation for 3-[1-(1-hydroxypropan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-2-(3-methylcyclopentyl)propan-1-ol?
The canonical SMILES for 3-[1-(1-hydroxypropan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-2-(3-methylcyclopentyl)propan-1-ol is CC1CCC(C(C=C2CCCC3(C)C2CCC3C(C)CO)CO)C1.
What is the InChIKey of 3-[1-(1-hydroxypropan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-2-(3-methylcyclopentyl)propan-1-ol?
The InChIKey is OPFVBRNRNNWQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2/c1-15-6-7-17(11-15)19(14-24)12-18-5-4-10-22(3)20(16(2)13-23)8-9-21(18)22/h12,15-17,19-21,23-24H,4-11,13-14H2,1-3H3.
What are the key properties of 3-[1-(1-hydroxypropan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-2-(3-methylcyclopentyl)propan-1-ol?
3-[1-(1-hydroxypropan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-2-(3-methylcyclopentyl)propan-1-ol has a molecular weight of 334.54 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-hydroxypropan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-2-(3-methylcyclopentyl)propan-1-ol is sourced from PubChem (CID 91373175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).