2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one

• ChemBase ID: 306267
• Molecular Formular: C17H14O7
• Molecular Mass: 330.28886
• Monoisotopic Mass: 330.07395279
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)OC)c1cc(c(cc1)O)O)O)OC
• Canonical SMILES: COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)O)O
• InChI: InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3
• InChIKey: LUJAXSNNYBCFEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one
• IUPAC Traditional name: DTHF
• Synonyms: 3,7-Di-O-methylquercetin

Database IDs

• CAS Number: 2068-02-2

CALCULATED PROPERTIES

• Acid pKa: 7.1390867
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.405238
• LogD (pH = 7.4): 1.9524423
• Log P: 2.415021
• Molar Refractivity: 86.0957 cm^3
• Polarizability: 32.207935 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder