3,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 106170
• Molecular Formular: C16H12O7
• Molecular Mass: 316.26228
• Monoisotopic Mass: 316.05830272
• SMILES: COc1cc(ccc1O)c1c(O)c(=O)c2cc(O)c(O)cc2o1
• Canonical SMILES: COc1cc(ccc1O)c1oc2cc(O)c(cc2c(=O)c1O)O
• InChI: InChI=1S/C16H12O7/c1-22-13-4-7(2-3-9(13)17)16-15(21)14(20)8-5-10(18)11(19)6-12(8)23-16/h2-6,17-19,21H,1H3
• InChIKey: KQBHOMRPRBEQFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 3,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
• Synonyms: 3'-Methoxy-3,4',5,7-tetrahydroxyflavone; ISORHAMNETIN

Database IDs

• CAS Number: 480-19-3
• EC Number: 207-545-5
• PubChem SID: 162092913
• PubChem CID: 15817847

CALCULATED PROPERTIES

• Acid pKa: 6.4292336
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.6017495
• LogD (pH = 7.4): 0.56406057
• Log P: 1.6521935
• Molar Refractivity: 81.3445 cm^3
• Polarizability: 30.31 Å^3
• Polar Surface Area: 116.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C