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

• ChemBase ID: 306017
• Molecular Formular: C16H12O6
• Molecular Mass: 300.26288
• Monoisotopic Mass: 300.0633881
• SMILES: c1c(cc2c(c1OC)cc(c(=O)o2)c1ccc(cc1O)O)O
• Canonical SMILES: COc1cc(O)cc2c1cc(c(=O)o2)c1ccc(cc1O)O
• InChI: InChI=1S/C16H12O6/c1-21-14-5-9(18)6-15-12(14)7-11(16(20)22-15)10-3-2-8(17)4-13(10)19/h2-7,17-19H,1H3
• InChIKey: FTOHMMMSWYNATM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxychromen-2-one
• Synonyms: 7,2',4'-Trihydroxy-5-methoxy-3-phenylcoumarin

Database IDs

• CAS Number: 1092952-62-9

CALCULATED PROPERTIES

• Acid pKa: 7.761807
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.3807237
• LogD (pH = 7.4): 2.2189882
• Log P: 2.3830802
• Molar Refractivity: 78.4066 cm^3
• Polarizability: 29.736649 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder