3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4H-chromen-4-one

• ChemBase ID: 128722
• Molecular Formular: C17H14O7
• Molecular Mass: 330.28886
• Monoisotopic Mass: 330.07395279
• SMILES: COc1c(cc(cc1)c1c(c(=O)c2c(cc(cc2o1)OC)O)O)O
• Canonical SMILES: COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)OC
• InChI: InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3
• InChIKey: BWORNNDZQGOKBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4H-chromen-4-one
• IUPAC Traditional name: ombuin
• Synonyms: 4',7-Dimethylquercetin; 7,4'-Di-O-methylquercetin; 4',7-Dimethoxy-3,3',5-trihydroxyflavone; Ombuin; Ombuin

Database IDs

• CAS Number: 529-40-8
• PubChem SID: 162223028
• PubChem CID: 5320287
• Wikipedia Title: Ombuin

CALCULATED PROPERTIES

• Acid pKa: 7.1453476
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.4384463
• LogD (pH = 7.4): 2.0006235
• Log P: 2.4480877
• Molar Refractivity: 85.8268 cm^3
• Polarizability: 32.20723 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder