1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)ethan-1-one

• ChemBase ID: 119849
• Molecular Formular: C12H12O5
• Molecular Mass: 236.22068
• Monoisotopic Mass: 236.06847348
• SMILES: c1(c(c(c2c(c1OC)cco2)OC)O)C(=O)C
• Canonical SMILES: COc1c(O)c(C(=O)C)c(c2c1occ2)OC
• InChI: InChI=1S/C12H12O5/c1-6(13)8-9(14)12(16-3)11-7(4-5-17-11)10(8)15-2/h4-5,14H,1-3H3
• InChIKey: GEUAWNMVARSYHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)ethanone
• Synonyms: 1-(6-hydroxy-4,7-dimethoxybenzofuran-5-yl)ethanone

Database IDs

• PubChem SID: 162108187
• PubChem CID: 68086

CALCULATED PROPERTIES

• Acid pKa: 9.585524
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7210736
• LogD (pH = 7.4): 1.7183135
• Log P: 1.7211089
• Molar Refractivity: 60.2092 cm^3
• Polarizability: 24.111988 Å^3
• Polar Surface Area: 68.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds