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

• ChemBase ID: 305722
• Molecular Formular: C16H12O6
• Molecular Mass: 300.26288
• Monoisotopic Mass: 300.0633881
• SMILES: c1(cc(c2c(c1)occ(c2=O)c1ccc(cc1O)O)OC)O
• Canonical SMILES: COc1cc(O)cc2c1c(=O)c(co2)c1ccc(cc1O)O
• InChI: InChI=1S/C16H12O6/c1-21-13-5-9(18)6-14-15(13)16(20)11(7-22-14)10-3-2-8(17)4-12(10)19/h2-7,17-19H,1H3
• InChIKey: TUTSVLUUGMNALO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxychromen-4-one
• Synonyms: 2'-Hydroxyisoprunetin; Barpisoflavone A

Database IDs

• CAS Number: 101691-27-4

CALCULATED PROPERTIES

• Acid pKa: 6.534457
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.2310848
• LogD (pH = 7.4): 1.3424069
• Log P: 2.269201
• Molar Refractivity: 78.1461 cm^3
• Polarizability: 29.652327 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder