(3aR,4R,7aR)-3a,4-dihydroxy-octahydro-1-benzofuran-6-one

• ChemBase ID: 304408
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: C1C(=O)C[C@@H]2[C@]([C@@H]1O)(CCO2)O
• Canonical SMILES: O=C1C[C@@H](O)[C@]2([C@@H](C1)OCC2)O
• InChI: InChI=1S/C8H12O4/c9-5-3-6(10)8(11)1-2-12-7(8)4-5/h6-7,10-11H,1-4H2/t6-,7-,8-/m1/s1
• InChIKey: DDRIMXADTYBMJR-BWZBUEFSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4R,7aR)-3a,4-dihydroxy-octahydro-1-benzofuran-6-one
• IUPAC Traditional name: (3aR,4R,7aR)-3a,4-dihydroxy-hexahydro-1-benzofuran-6-one
• Synonyms: Cleroindicin D

Database IDs

• CAS Number: 189264-45-7

CALCULATED PROPERTIES

• Acid pKa: 12.739602
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2811866
• LogD (pH = 7.4): -1.2811885
• Log P: -1.2811866
• Molar Refractivity: 39.8691 cm^3
• Polarizability: 16.128157 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil