(3aS,5S,7aS)-5-hydroxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-one

C12H20O2 — CID 134856276

IUPAC(3aS,5S,7aS)-5-hydroxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-one
SMILESCC1(C)[C@@H](O)CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C12H20O2/c1-11(2)8-4-5-10(14)12(8,3)7-6-9(11)13/h8-9,13H,4-7H2,1-3H3/t8-,9-,12-/m0/s1
InChIKeyQDUJZBCUSNGPKQ-AUTRQRHGSA-N
MW196.29 g/mol
LogP2.15
Rot. Bonds

About (3aS,5S,7aS)-5-hydroxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-one

(3aS,5S,7aS)-5-hydroxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-one (PubChem CID 134856276) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (3aS,5S,7aS)-5-hydroxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-one.

Molecular Properties

Compound Name(3aS,5S,7aS)-5-hydroxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-one
PubChem CID134856276
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(3aS,5S,7aS)-5-hydroxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-one
SMILESCC1(C)[C@@H](O)CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C12H20O2/c1-11(2)8-4-5-10(14)12(8,3)7-6-9(11)13/h8-9,13H,4-7H2,1-3H3/t8-,9-,12-/m0/s1
InChIKeyQDUJZBCUSNGPKQ-AUTRQRHGSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,5S,7aS)-5-hydroxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-one 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 (3aS,5S,7aS)-5-hydroxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-one?
The IUPAC name of (3aS,5S,7aS)-5-hydroxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-one (CID 134856276) is (3aS,5S,7aS)-5-hydroxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-one.
What is the SMILES notation for (3aS,5S,7aS)-5-hydroxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-one?
The canonical SMILES for (3aS,5S,7aS)-5-hydroxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-one is CC1(C)[C@@H](O)CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3aS,5S,7aS)-5-hydroxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-one?
The InChIKey is QDUJZBCUSNGPKQ-AUTRQRHGSA-N. The full InChI is InChI=1S/C12H20O2/c1-11(2)8-4-5-10(14)12(8,3)7-6-9(11)13/h8-9,13H,4-7H2,1-3H3/t8-,9-,12-/m0/s1.
What are the key properties of (3aS,5S,7aS)-5-hydroxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-one?
(3aS,5S,7aS)-5-hydroxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aS)-5-hydroxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-one is sourced from PubChem (CID 134856276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).