(3S,4R,7S)-3,7-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-ol

C11H18O — CID 169429086

IUPAC(3S,4R,7S)-3,7-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-ol
SMILESCC1CCC2C1[C@H](O)C=C[C@@H]2C
InChIInChI=1S/C11H18O/c1-7-4-6-10(12)11-8(2)3-5-9(7)11/h4,6-12H,3,5H2,1-2H3/t7-,8?,9?,10+,11?/m0/s1
InChIKeyJYSBPKQKJYWJHJ-YATUCDBMSA-N
MW166.26 g/mol
LogP2.22
Rot. Bonds

About (3S,4R,7S)-3,7-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-ol

(3S,4R,7S)-3,7-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-ol (PubChem CID 169429086) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (3S,4R,7S)-3,7-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-ol.

Molecular Properties

Compound Name(3S,4R,7S)-3,7-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-ol
PubChem CID169429086
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(3S,4R,7S)-3,7-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-ol
SMILESCC1CCC2C1[C@H](O)C=C[C@@H]2C
InChIInChI=1S/C11H18O/c1-7-4-6-10(12)11-8(2)3-5-9(7)11/h4,6-12H,3,5H2,1-2H3/t7-,8?,9?,10+,11?/m0/s1
InChIKeyJYSBPKQKJYWJHJ-YATUCDBMSA-N
XLogP2.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,4R,7S)-3,7-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R,7S)-3,7-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-ol?
The IUPAC name of (3S,4R,7S)-3,7-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-ol (CID 169429086) is (3S,4R,7S)-3,7-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-ol.
What is the SMILES notation for (3S,4R,7S)-3,7-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-ol?
The canonical SMILES for (3S,4R,7S)-3,7-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-ol is CC1CCC2C1[C@H](O)C=C[C@@H]2C.
What is the InChIKey of (3S,4R,7S)-3,7-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-ol?
The InChIKey is JYSBPKQKJYWJHJ-YATUCDBMSA-N. The full InChI is InChI=1S/C11H18O/c1-7-4-6-10(12)11-8(2)3-5-9(7)11/h4,6-12H,3,5H2,1-2H3/t7-,8?,9?,10+,11?/m0/s1.
What are the key properties of (3S,4R,7S)-3,7-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-ol?
(3S,4R,7S)-3,7-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-ol has a molecular weight of 166.26 g/mol, XLogP of 2.22, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,7S)-3,7-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-ol is sourced from PubChem (CID 169429086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).