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

• ChemBase ID: 125875
• Molecular Formular: C16H12O8
• Molecular Mass: 332.26168
• Monoisotopic Mass: 332.05321734
• SMILES: COc1c(=O)c2c(cc(cc2oc1c1cc(c(c(c1)O)O)O)O)O
• Canonical SMILES: COc1c(oc2c(c1=O)c(O)cc(c2)O)c1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C16H12O8/c1-23-16-14(22)12-8(18)4-7(17)5-11(12)24-15(16)6-2-9(19)13(21)10(20)3-6/h2-5,17-21H,1H3
• InChIKey: XWTLYULBWZQAAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-3-methoxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: annulatin
• Synonyms: Myricetin 3-Methylether; 3',4',5,5',7-Pentahydroxy-3-methoxyflavone; Annulatin

Database IDs

• CAS Number: 1486-67-5
• PubChem SID: 162220220
• PubChem CID: 44259709
• Chemspider ID: 24227213
• Wikipedia Title: Annulatin

CALCULATED PROPERTIES

• Acid pKa: 6.433759
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 1.9179674
• LogD (pH = 7.4): 0.907651
• Log P: 1.9655615
• Molar Refractivity: 83.5943 cm^3
• Polarizability: 30.975496 Å^3
• Polar Surface Area: 136.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.807 g/mL