(3aS,6S,7aR)-octahydro-1-benzofuran-3a,6-diol

• ChemBase ID: 304406
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C1[C@@H](C[C@@H]2[C@](C1)(CCO2)O)O
• Canonical SMILES: O[C@H]1CC[C@]2([C@@H](C1)OCC2)O
• InChI: InChI=1S/C8H14O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h6-7,9-10H,1-5H2/t6-,7+,8-/m0/s1
• InChIKey: BMCMOTVWVYIGFM-RNJXMRFFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6S,7aR)-octahydro-1-benzofuran-3a,6-diol
• IUPAC Traditional name: (3aS,6S,7aR)-hexahydro-2H-1-benzofuran-3a,6-diol
• Synonyms: Cleroindicin E

Database IDs

• CAS Number: 165197-71-7

CALCULATED PROPERTIES

• Log P: -0.79839265
• Molar Refractivity: 39.8001 cm^3
• Polarizability: 15.984067 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 13.727241
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.79839265
• LogD (pH = 7.4): -0.7983929

PROPERTIES

Physical Property

• Apperance: Oil