5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 305331
• Molecular Formular: C16H12O6
• Molecular Mass: 300.26288
• Monoisotopic Mass: 300.0633881
• SMILES: c1(cc(c2c(c1)occ(c2=O)c1ccc(c(c1)OC)O)O)O
• Canonical SMILES: COc1cc(ccc1O)c1coc2c(c1=O)c(O)cc(c2)O
• InChI: InChI=1S/C16H12O6/c1-21-13-4-8(2-3-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3
• InChIKey: ZMFBGWWGXBNJAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 3'-O-methylorobol
• Synonyms: 3'-O-Methylorobol

Database IDs

• CAS Number: 36190-95-1

CALCULATED PROPERTIES

• Acid pKa: 6.5469975
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.8820777
• LogD (pH = 7.4): 1.9647671
• Log P: 2.9192011
• Molar Refractivity: 78.1461 cm^3
• Polarizability: 29.652151 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder