5,7-dihydroxy-2-(4-hydroxyphenyl)-8-methoxy-4H-chromen-4-one

• ChemBase ID: 304410
• Molecular Formular: C16H12O6
• Molecular Mass: 300.26288
• Monoisotopic Mass: 300.0633881
• SMILES: c1(cc(c2c(c1OC)oc(cc2=O)c1ccc(cc1)O)O)O
• Canonical SMILES: COc1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O
• InChI: InChI=1S/C16H12O6/c1-21-15-12(20)6-10(18)14-11(19)7-13(22-16(14)15)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3
• InChIKey: OEZZJTAJYYSQKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-methoxy-4H-chromen-4-one
• IUPAC Traditional name: 4'-hydroxywogonin
• Synonyms: 4',5,7-Trihydroxy-8-methoxyflavone; 4'-Hydroxywogonin

Database IDs

• CAS Number: 57096-02-3

CALCULATED PROPERTIES

• Acid pKa: 7.088
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.5380208
• LogD (pH = 7.4): 2.0441344
• Log P: 2.549018
• Molar Refractivity: 79.3771 cm^3
• Polarizability: 29.652462 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 98.5