(3aR,6R,6aS)-6-hydroxy-3,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one

C10H14O2 — CID 146167844

IUPAC(3aR,6R,6aS)-6-hydroxy-3,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one
SMILESCC1=CC(=O)[C@]2(C)[C@H](O)CC[C@H]12
InChIInChI=1S/C10H14O2/c1-6-5-9(12)10(2)7(6)3-4-8(10)11/h5,7-8,11H,3-4H2,1-2H3/t7-,8-,10+/m1/s1
InChIKeyVFLXAXYUAKLESM-MRTMQBJTSA-N
MW166.22 g/mol
LogP1.29
Rot. Bonds

About (3aR,6R,6aS)-6-hydroxy-3,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one

(3aR,6R,6aS)-6-hydroxy-3,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one (PubChem CID 146167844) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3aR,6R,6aS)-6-hydroxy-3,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one.

Molecular Properties

Compound Name(3aR,6R,6aS)-6-hydroxy-3,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one
PubChem CID146167844
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3aR,6R,6aS)-6-hydroxy-3,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one
SMILESCC1=CC(=O)[C@]2(C)[C@H](O)CC[C@H]12
InChIInChI=1S/C10H14O2/c1-6-5-9(12)10(2)7(6)3-4-8(10)11/h5,7-8,11H,3-4H2,1-2H3/t7-,8-,10+/m1/s1
InChIKeyVFLXAXYUAKLESM-MRTMQBJTSA-N
XLogP1.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,6R,6aS)-6-hydroxy-3,6a-dimethyl-3a,4,5,6-tetrahydropentalen-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 (3aR,6R,6aS)-6-hydroxy-3,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one?
The IUPAC name of (3aR,6R,6aS)-6-hydroxy-3,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one (CID 146167844) is (3aR,6R,6aS)-6-hydroxy-3,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one.
What is the SMILES notation for (3aR,6R,6aS)-6-hydroxy-3,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one?
The canonical SMILES for (3aR,6R,6aS)-6-hydroxy-3,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one is CC1=CC(=O)[C@]2(C)[C@H](O)CC[C@H]12.
What is the InChIKey of (3aR,6R,6aS)-6-hydroxy-3,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one?
The InChIKey is VFLXAXYUAKLESM-MRTMQBJTSA-N. The full InChI is InChI=1S/C10H14O2/c1-6-5-9(12)10(2)7(6)3-4-8(10)11/h5,7-8,11H,3-4H2,1-2H3/t7-,8-,10+/m1/s1.
What are the key properties of (3aR,6R,6aS)-6-hydroxy-3,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one?
(3aR,6R,6aS)-6-hydroxy-3,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one has a molecular weight of 166.22 g/mol, XLogP of 1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aS)-6-hydroxy-3,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one is sourced from PubChem (CID 146167844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).