4,6-dihydroxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 195255
• Molecular Formular: C8H6O4
• Molecular Mass: 166.13084
• Monoisotopic Mass: 166.02660867
• SMILES: c12c(OCC2=O)cc(cc1O)O
• Canonical SMILES: Oc1cc(O)c2c(c1)OCC2=O
• InChI: InChI=1S/C8H6O4/c9-4-1-5(10)8-6(11)3-12-7(8)2-4/h1-2,9-10H,3H2
• InChIKey: OPSLRXQDYBYKHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dihydroxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 4,6-dihydroxy-2H-1-benzofuran-3-one

Database IDs

• PubChem SID: 164251165
• PubChem CID: 227444

CALCULATED PROPERTIES

• Acid pKa: 7.538082
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1134787
• LogD (pH = 7.4): 0.8773788
• Log P: 1.1174204
• Molar Refractivity: 40.3267 cm^3
• Polarizability: 15.309113 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds