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

• ChemBase ID: 305371
• Molecular Formular: C16H12O6
• Molecular Mass: 300.26288
• Monoisotopic Mass: 300.0633881
• SMILES: c1(cc(c2c(c1)oc(cc2=O)c1cc(c(cc1)O)O)O)OC
• Canonical SMILES: COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C16H12O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)8-2-3-10(17)11(18)4-8/h2-7,17-19H,1H3
• InChIKey: RRRSSAVLTCVNIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one
• IUPAC Traditional name: luteolin 7-methyl ether
• Synonyms: 7-O-Methylluteolin; Hydroxygenkwanin

Database IDs

• CAS Number: 20243-59-8

CALCULATED PROPERTIES

• Acid pKa: 7.3461623
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.5429184
• LogD (pH = 7.4): 2.2133327
• Log P: 2.549018
• Molar Refractivity: 79.3771 cm^3
• Polarizability: 29.650984 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder