(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C8H12O — CID 12654976

IUPAC(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESO=C1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C8H12O/c9-8-4-6-2-1-3-7(6)5-8/h6-7H,1-5H2/t6-,7+
InChIKeyZOUYMLXOFDNVRK-KNVOCYPGSA-N
MW124.18 g/mol
LogP1.77
Rot. Bonds

About (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 12654976) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID12654976
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESO=C1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C8H12O/c9-8-4-6-2-1-3-7(6)5-8/h6-7H,1-5H2/t6-,7+
InChIKeyZOUYMLXOFDNVRK-KNVOCYPGSA-N
XLogP1.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-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,6aS)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 12654976) is (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is O=C1C[C@H]2CCC[C@H]2C1.
What is the InChIKey of (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is ZOUYMLXOFDNVRK-KNVOCYPGSA-N. The full InChI is InChI=1S/C8H12O/c9-8-4-6-2-1-3-7(6)5-8/h6-7H,1-5H2/t6-,7+.
What are the key properties of (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 124.18 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 12654976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).