5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-4H-chromen-4-one

• ChemBase ID: 127986
• Molecular Formular: C17H14O6
• Molecular Mass: 314.28946
• Monoisotopic Mass: 314.07903817
• SMILES: COc1cc(c2c(c1)oc(c(c2=O)OC)c1ccc(cc1)O)O
• Canonical SMILES: COc1c(oc2c(c1=O)c(O)cc(c2)OC)c1ccc(cc1)O
• InChI: InChI=1S/C17H14O6/c1-21-11-7-12(19)14-13(8-11)23-16(17(22-2)15(14)20)9-3-5-10(18)6-4-9/h3-8,18-19H,1-2H3
• InChIKey: BJBUTJQYZDYRMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-4H-chromen-4-one
• IUPAC Traditional name: kumatakenin
• Synonyms: Jaranol; Kumatakillin; 5,4'-dihydroxy-3,7-dimethoxyflavone; Kumatakenin; Kumatakenin

Database IDs

• CAS Number: 3301-49-3
• PubChem SID: 162222302
• PubChem CID: 5318869
• Chemspider ID: 4477326
• Wikipedia Title: Kumatakenin

CALCULATED PROPERTIES

• Acid pKa: 7.138624
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.7087924
• LogD (pH = 7.4): 2.255176
• Log P: 2.7185862
• Molar Refractivity: 84.1148 cm^3
• Polarizability: 31.56134 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: 99.0