(8aS)-octahydro-2H-1-benzopyran-2-one

• ChemBase ID: 184104
• Molecular Formular: C9H14O2
• Molecular Mass: 154.20626
• Monoisotopic Mass: 154.09937969
• SMILES: O1C(=O)CCC2[C@@H]1CCCC2
• Canonical SMILES: O=C1CCC2[C@@H](O1)CCCC2
• InChI: InChI=1S/C9H14O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h7-8H,1-6H2/t7?,8-/m0/s1
• InChIKey: MSFLYJIWLHSQLG-MQWKRIRWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8aS)-octahydro-2H-1-benzopyran-2-one
• IUPAC Traditional name: (8aS)-octahydro-1-benzopyran-2-one

Database IDs

• PubChem SID: 164240014
• PubChem CID: 42648530

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.879033
• LogD (pH = 7.4): 1.879033
• Log P: 1.879033
• Molar Refractivity: 41.1223 cm^3
• Polarizability: 16.619864 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds