2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-one

• ChemBase ID: 129481
• Molecular Formular: C20H20O7
• Molecular Mass: 372.3686
• Monoisotopic Mass: 372.12090298
• SMILES: COc1c(cc(cc1)c1cc(=O)c2c(c(c(cc2o1)OC)OC)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1cc(=O)c2c(o1)cc(c(c2OC)OC)OC
• InChI: InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3
• InChIKey: LKMNXYDUQXAUCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-one
• IUPAC Traditional name: sinensetin
• Synonyms: 3',4',5,6,7-pentamethoxy flavone; Sinensetin

Database IDs

• CAS Number: 2306-27-6
• PubChem SID: 162223774
• PubChem CID: 145659
• CHEMBL: 226507
• Chemspider ID: 128491
• Wikipedia Title: Sinensetin

CALCULATED PROPERTIES

• Acid pKa: 15.277345
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.1790287
• LogD (pH = 7.4): 2.1790287
• Log P: 2.1790287
• Molar Refractivity: 99.2872 cm^3
• Polarizability: 37.90183 Å^3
• Polar Surface Area: 72.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true