(3S,3aR,4R,7aS)-3,7-dimethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-ol

C11H18O — CID 163526044

IUPAC(3S,3aR,4R,7aS)-3,7-dimethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-ol
SMILESCC1=CC[C@@H](O)[C@H]2[C@@H]1CC[C@@H]2C
InChIInChI=1S/C11H18O/c1-7-4-6-10(12)11-8(2)3-5-9(7)11/h4,8-12H,3,5-6H2,1-2H3/t8-,9+,10+,11+/m0/s1
InChIKeyDOVRZZRTLYQXCS-LNFKQOIKSA-N
MW166.26 g/mol
LogP2.36
Rot. Bonds

About (3S,3aR,4R,7aS)-3,7-dimethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-ol

(3S,3aR,4R,7aS)-3,7-dimethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-ol (PubChem CID 163526044) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (3S,3aR,4R,7aS)-3,7-dimethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-ol.

Molecular Properties

Compound Name(3S,3aR,4R,7aS)-3,7-dimethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-ol
PubChem CID163526044
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(3S,3aR,4R,7aS)-3,7-dimethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-ol
SMILESCC1=CC[C@@H](O)[C@H]2[C@@H]1CC[C@@H]2C
InChIInChI=1S/C11H18O/c1-7-4-6-10(12)11-8(2)3-5-9(7)11/h4,8-12H,3,5-6H2,1-2H3/t8-,9+,10+,11+/m0/s1
InChIKeyDOVRZZRTLYQXCS-LNFKQOIKSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4R,7aS)-3,7-dimethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-ol?
The IUPAC name of (3S,3aR,4R,7aS)-3,7-dimethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-ol (CID 163526044) is (3S,3aR,4R,7aS)-3,7-dimethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-ol.
What is the SMILES notation for (3S,3aR,4R,7aS)-3,7-dimethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-ol?
The canonical SMILES for (3S,3aR,4R,7aS)-3,7-dimethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-ol is CC1=CC[C@@H](O)[C@H]2[C@@H]1CC[C@@H]2C.
What is the InChIKey of (3S,3aR,4R,7aS)-3,7-dimethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-ol?
The InChIKey is DOVRZZRTLYQXCS-LNFKQOIKSA-N. The full InChI is InChI=1S/C11H18O/c1-7-4-6-10(12)11-8(2)3-5-9(7)11/h4,8-12H,3,5-6H2,1-2H3/t8-,9+,10+,11+/m0/s1.
What are the key properties of (3S,3aR,4R,7aS)-3,7-dimethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-ol?
(3S,3aR,4R,7aS)-3,7-dimethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-ol has a molecular weight of 166.26 g/mol, XLogP of 2.36, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4R,7aS)-3,7-dimethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-ol is sourced from PubChem (CID 163526044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).