(4S,7aS)-1-[1-(2-hydroxy-2-methylpropyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol

C17H28O2 — CID 71053122

IUPAC(4S,7aS)-1-[1-(2-hydroxy-2-methylpropyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESCC(C)(O)CC1(C2=CCC3[C@@H](O)CCC[C@]23C)CC1
InChIInChI=1S/C17H28O2/c1-15(2,19)11-17(9-10-17)14-7-6-12-13(18)5-4-8-16(12,14)3/h7,12-13,18-19H,4-6,8-11H2,1-3H3/t12?,13-,16-/m0/s1
InChIKeyFJLFOQNVWGDTPF-XGFYENRKSA-N
MW264.41 g/mol
LogP3.42
Rot. Bonds3

About (4S,7aS)-1-[1-(2-hydroxy-2-methylpropyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol

(4S,7aS)-1-[1-(2-hydroxy-2-methylpropyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol (PubChem CID 71053122) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is (4S,7aS)-1-[1-(2-hydroxy-2-methylpropyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol.

Molecular Properties

Compound Name(4S,7aS)-1-[1-(2-hydroxy-2-methylpropyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
PubChem CID71053122
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name(4S,7aS)-1-[1-(2-hydroxy-2-methylpropyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESCC(C)(O)CC1(C2=CCC3[C@@H](O)CCC[C@]23C)CC1
InChIInChI=1S/C17H28O2/c1-15(2,19)11-17(9-10-17)14-7-6-12-13(18)5-4-8-16(12,14)3/h7,12-13,18-19H,4-6,8-11H2,1-3H3/t12?,13-,16-/m0/s1
InChIKeyFJLFOQNVWGDTPF-XGFYENRKSA-N
XLogP3.42
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S,7aS)-1-[1-[(Z)-4-hydroxy-4-methylpent-2-enyl]cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 58828479
(3aR,4S,7aR)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 90986213
(4S,7aS)-7a-methyl-1-[1-[5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 90822200
(3aR,4S,7aS)-1-[1-(4-hydroxy-4-methylpenta-1,2-dienyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 143095760
(3S,5Z)-5-[(2E)-2-[(7aS)-1-[1-(2-hydroxy-2-methylpropyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 89080466
(3aR,4S,7aS)-1-[(2S)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 59910670
(3aR,4S,7aS)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 100993420
1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 18736936
1-(6-ethyl-2-hydroxyoct-4-en-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 56988615
(3aR,4S,7aS)-1-[(2S)-1-(2,2-dimethylpropoxy)propan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 70880079
1-[(1S)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 143287001
(3aR,4S,7aS)-7a-methyl-1-[(2S)-pent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 59910671

Frequently Asked Questions

What is the IUPAC name of (4S,7aS)-1-[1-(2-hydroxy-2-methylpropyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The IUPAC name of (4S,7aS)-1-[1-(2-hydroxy-2-methylpropyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol (CID 71053122) is (4S,7aS)-1-[1-(2-hydroxy-2-methylpropyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol.
What is the SMILES notation for (4S,7aS)-1-[1-(2-hydroxy-2-methylpropyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The canonical SMILES for (4S,7aS)-1-[1-(2-hydroxy-2-methylpropyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol is CC(C)(O)CC1(C2=CCC3[C@@H](O)CCC[C@]23C)CC1.
What is the InChIKey of (4S,7aS)-1-[1-(2-hydroxy-2-methylpropyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The InChIKey is FJLFOQNVWGDTPF-XGFYENRKSA-N. The full InChI is InChI=1S/C17H28O2/c1-15(2,19)11-17(9-10-17)14-7-6-12-13(18)5-4-8-16(12,14)3/h7,12-13,18-19H,4-6,8-11H2,1-3H3/t12?,13-,16-/m0/s1.
What are the key properties of (4S,7aS)-1-[1-(2-hydroxy-2-methylpropyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
(4S,7aS)-1-[1-(2-hydroxy-2-methylpropyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol has a molecular weight of 264.41 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7aS)-1-[1-(2-hydroxy-2-methylpropyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol is sourced from PubChem (CID 71053122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).