5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-4H-chromen-4-one

• ChemBase ID: 305989
• Molecular Formular: C17H14O7
• Molecular Mass: 330.28886
• Monoisotopic Mass: 330.07395279
• SMILES: c1(c(c(c2c(c1)oc(c(c2=O)OC)c1ccc(cc1)O)O)OC)O
• Canonical SMILES: COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(cc1)O)OC
• InChI: InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(13(16)20)14(21)17(23-2)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3
• InChIKey: DDNPCXHBFYJXBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-4H-chromen-4-one
• IUPAC Traditional name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one
• Synonyms: 3,6-Dimethoxyapigenin

Database IDs

• CAS Number: 22697-65-0

CALCULATED PROPERTIES

• Acid pKa: 6.901657
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.3982418
• LogD (pH = 7.4): 1.7595984
• Log P: 2.415021
• Molar Refractivity: 86.0957 cm^3
• Polarizability: 32.209362 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder