(3aR,5R,6aS)-5-hydroxy-5,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one

C10H16O2 — CID 130853994

IUPAC(3aR,5R,6aS)-5-hydroxy-5,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one
SMILESC[C@@]1(O)C[C@@H]2CC(=O)C[C@]2(C)C1
InChIInChI=1S/C10H16O2/c1-9-5-8(11)3-7(9)4-10(2,12)6-9/h7,12H,3-6H2,1-2H3/t7-,9+,10+/m0/s1
InChIKeyNEBYCVQNEQUIBR-FXBDTBDDSA-N
MW168.24 g/mol
LogP1.52
Rot. Bonds

About (3aR,5R,6aS)-5-hydroxy-5,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one

(3aR,5R,6aS)-5-hydroxy-5,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one (PubChem CID 130853994) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (3aR,5R,6aS)-5-hydroxy-5,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aR,5R,6aS)-5-hydroxy-5,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one
PubChem CID130853994
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(3aR,5R,6aS)-5-hydroxy-5,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one
SMILESC[C@@]1(O)C[C@@H]2CC(=O)C[C@]2(C)C1
InChIInChI=1S/C10H16O2/c1-9-5-8(11)3-7(9)4-10(2,12)6-9/h7,12H,3-6H2,1-2H3/t7-,9+,10+/m0/s1
InChIKeyNEBYCVQNEQUIBR-FXBDTBDDSA-N
XLogP1.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,5R,6aS)-5-hydroxy-5,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalen-2-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,5R,6aS)-5-hydroxy-5,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one?
The IUPAC name of (3aR,5R,6aS)-5-hydroxy-5,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one (CID 130853994) is (3aR,5R,6aS)-5-hydroxy-5,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aR,5R,6aS)-5-hydroxy-5,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for (3aR,5R,6aS)-5-hydroxy-5,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one is C[C@@]1(O)C[C@@H]2CC(=O)C[C@]2(C)C1.
What is the InChIKey of (3aR,5R,6aS)-5-hydroxy-5,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one?
The InChIKey is NEBYCVQNEQUIBR-FXBDTBDDSA-N. The full InChI is InChI=1S/C10H16O2/c1-9-5-8(11)3-7(9)4-10(2,12)6-9/h7,12H,3-6H2,1-2H3/t7-,9+,10+/m0/s1.
What are the key properties of (3aR,5R,6aS)-5-hydroxy-5,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one?
(3aR,5R,6aS)-5-hydroxy-5,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one has a molecular weight of 168.24 g/mol, XLogP of 1.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6aS)-5-hydroxy-5,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 130853994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).