(3aS,7aR)-3a-hydroxy-octahydro-1-benzofuran-6-one

• ChemBase ID: 304384
• Molecular Formular: C8H12O3
• Molecular Mass: 156.17908
• Monoisotopic Mass: 156.07864424
• SMILES: C1C(=O)C[C@@H]2[C@](C1)(CCO2)O
• Canonical SMILES: O=C1CC[C@]2([C@@H](C1)OCC2)O
• InChI: InChI=1S/C8H12O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h7,10H,1-5H2/t7-,8+/m1/s1
• InChIKey: ZCBQZDMJIVJQLX-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,7aR)-3a-hydroxy-octahydro-1-benzofuran-6-one
• IUPAC Traditional name: (3aS,7aR)-3a-hydroxy-hexahydro-1-benzofuran-6-one
• Synonyms: Cleroindicin C

Database IDs

• CAS Number: 183626-28-0

CALCULATED PROPERTIES

• Acid pKa: 13.717097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3621904
• LogD (pH = 7.4): -0.3621906
• Log P: -0.3621904
• Molar Refractivity: 38.6616 cm^3
• Polarizability: 15.445719 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil