5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one

• ChemBase ID: 305012
• Molecular Formular: C17H14O6
• Molecular Mass: 314.28946
• Monoisotopic Mass: 314.07903817
• SMILES: c1(cc(c2c(c1)oc(cc2=O)c1cc(c(cc1)O)OC)O)OC
• Canonical SMILES: COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3
• InChIKey: ROCUOVBWAWAQFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one
• IUPAC Traditional name: velutin
• Synonyms: 4',5-Dihydroxy-3',7-dimethoxyflavone; Velutin

Database IDs

• CAS Number: 25739-41-7

CALCULATED PROPERTIES

• Acid pKa: 7.3593674
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6889966
• LogD (pH = 7.4): 2.3733752
• Log P: 2.694912
• Molar Refractivity: 83.8594 cm^3
• Polarizability: 31.552273 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 98.5