(3aR,7aR)-3a-hydroxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran-6-one

• ChemBase ID: 304355
• Molecular Formular: C8H10O3
• Molecular Mass: 154.1632
• Monoisotopic Mass: 154.06299418
• SMILES: C1=C[C@]2([C@@H](CC1=O)OCC2)O
• Canonical SMILES: O=C1C=C[C@]2([C@@H](C1)OCC2)O
• InChI: InChI=1S/C8H10O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,7,10H,3-5H2/t7-,8+/m1/s1
• InChIKey: HSGPAWIMHOPPDA-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aR)-3a-hydroxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran-6-one
• IUPAC Traditional name: (3aR,7aR)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
• Synonyms: Rengyolone; Halleridone; (-)-Cleroindicin F; Cleroindicin F

Database IDs

• CAS Number: 189264-47-9

CALCULATED PROPERTIES

• Acid pKa: 13.309887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20845945
• LogD (pH = 7.4): -0.20845997
• Log P: -0.20845945
• Molar Refractivity: 39.6009 cm^3
• Polarizability: 15.196219 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil
• Optical Rotation: -75.9

Product Information

• Purity: 97.0