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

• ChemBase ID: 125504
• Molecular Formular: C16H12O8
• Molecular Mass: 332.26168
• Monoisotopic Mass: 332.05321734
• SMILES: O=c1c2c(oc(c1O)c1cc(O)c(O)c(O)c1)cc(O)cc2OC
• Canonical SMILES: COc1cc(O)cc2c1c(=O)c(c(o2)c1cc(O)c(c(c1)O)O)O
• InChI: InChI=1S/C16H12O8/c1-23-10-4-7(17)5-11-12(10)14(21)15(22)16(24-11)6-2-8(18)13(20)9(19)3-6/h2-5,17-20,22H,1H3
• InChIKey: DDVGNSDGGWHPQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219854
• PubChem CID: 5319731
• Chemspider ID: 4477964
• Wikipedia Title: 5-O-Methylmyricetin

CALCULATED PROPERTIES

• Acid pKa: 6.3714614
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 1.2941322
• LogD (pH = 7.4): 0.23421946
• Log P: 1.3486282
• Molar Refractivity: 83.3254 cm^3
• Polarizability: 30.974813 Å^3
• Polar Surface Area: 136.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.731 g/mL