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

• ChemBase ID: 127367
• Molecular Formular: C16H12O8
• Molecular Mass: 332.26168
• Monoisotopic Mass: 332.05321734
• SMILES: COc1cc(c2c(c1)oc(c(c2=O)O)c1cc(c(c(c1)O)O)O)O
• Canonical SMILES: COc1cc(O)c2c(c1)oc(c(c2=O)O)c1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C16H12O8/c1-23-7-4-8(17)12-11(5-7)24-16(15(22)14(12)21)6-2-9(18)13(20)10(19)3-6/h2-5,17-20,22H,1H3
• InChIKey: BDZXSHDKBKYQKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: europetin
• Synonyms: 7-methylmyricetin; Europetin

Database IDs

• CAS Number: 16280-27-6
• PubChem SID: 162221688
• PubChem CID: 44259636
• Wikipedia Title: Europetin

CALCULATED PROPERTIES

• Acid pKa: 7.8161235
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 1.9965472
• LogD (pH = 7.4): 1.8504983
• Log P: 1.9986281
• Molar Refractivity: 83.3254 cm^3
• Polarizability: 30.974783 Å^3
• Polar Surface Area: 136.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true