5-hydroxy-2-(2-hydroxyphenyl)-7,8-dimethoxy-4H-chromen-4-one

• ChemBase ID: 305638
• Molecular Formular: C17H14O6
• Molecular Mass: 314.28946
• Monoisotopic Mass: 314.07903817
• SMILES: c1(cc(c2c(c1OC)oc(cc2=O)c1c(cccc1)O)O)OC
• Canonical SMILES: COc1cc(O)c2c(c1OC)oc(cc2=O)c1ccccc1O
• InChI: InChI=1S/C17H14O6/c1-21-14-8-12(20)15-11(19)7-13(23-17(15)16(14)22-2)9-5-3-4-6-10(9)18/h3-8,18,20H,1-2H3
• InChIKey: CZRGNFVQUYWGKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-(2-hydroxyphenyl)-7,8-dimethoxy-4H-chromen-4-one
• IUPAC Traditional name: skullcapflavone I
• Synonyms: Skullcapflavone I

Database IDs

• CAS Number: 41060-16-6

CALCULATED PROPERTIES

• Acid pKa: 7.730956
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.692383
• LogD (pH = 7.4): 2.5169673
• Log P: 2.694912
• Molar Refractivity: 83.8594 cm^3
• Polarizability: 31.556156 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder