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

• ChemBase ID: 192790
• Molecular Formular: C17H14O6
• Molecular Mass: 314.28946
• Monoisotopic Mass: 314.07903817
• SMILES: c1(=O)c2c(occ1c1cc(c(cc1)OC)OC)cc(cc2O)O
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c(c1=O)c(O)cc(c2)O
• InChI: InChI=1S/C17H14O6/c1-21-13-4-3-9(5-14(13)22-2)11-8-23-15-7-10(18)6-12(19)16(15)17(11)20/h3-8,18-19H,1-2H3
• InChIKey: KRJPWSDKKBLTLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
• IUPAC Traditional name: pratensein 3'-O-methyl ether

Database IDs

• PubChem SID: 164248700
• PubChem CID: 5408543

CALCULATED PROPERTIES

• Acid pKa: 6.607976
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.0327203
• LogD (pH = 7.4): 2.222237
• Log P: 3.0650952
• Molar Refractivity: 82.6284 cm^3
• Polarizability: 31.553455 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds