2-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)acetic acid

• ChemBase ID: 119778
• Molecular Formular: C12H12O6
• Molecular Mass: 252.22008
• Monoisotopic Mass: 252.0633881
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)CC(=O)O
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2CC(=O)O
• InChI: InChI=1S/C12H12O6/c1-16-7-4-3-6-8(5-9(13)14)18-12(15)10(6)11(7)17-2/h3-4,8H,5H2,1-2H3,(H,13,14)
• InChIKey: KAZZPXMHIZJNFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)acetic acid
• IUPAC Traditional name: (4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetic acid
• Synonyms: 2-(4,5-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)acetic acid

Database IDs

• PubChem SID: 162107909
• PubChem CID: 2863889

CALCULATED PROPERTIES

• Acid pKa: 3.3471227
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1506761
• LogD (pH = 7.4): -2.4283144
• Log P: 0.98737067
• Molar Refractivity: 60.0185 cm^3
• Polarizability: 23.391605 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds