3-[4-(acetyloxy)phenyl]-7-hydroxy-4-oxo-4H-chromen-5-yl acetate

• ChemBase ID: 166774
• Molecular Formular: C19H14O7
• Molecular Mass: 354.31026
• Monoisotopic Mass: 354.07395279
• SMILES: c1c(cc2c(c1OC(=O)C)c(=O)c(co2)c1ccc(cc1)OC(=O)C)O
• Canonical SMILES: CC(=O)Oc1ccc(cc1)c1coc2c(c1=O)c(OC(=O)C)cc(c2)O
• InChI: InChI=1S/C19H14O7/c1-10(20)25-14-5-3-12(4-6-14)15-9-24-16-7-13(22)8-17(26-11(2)21)18(16)19(15)23/h3-9,22H,1-2H3
• InChIKey: SWRSZMILWBHUEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(acetyloxy)phenyl]-7-hydroxy-4-oxo-4H-chromen-5-yl acetate
• IUPAC Traditional name: 3-[4-(acetyloxy)phenyl]-7-hydroxy-4-oxochromen-5-yl acetate
• Synonyms: 5-(Αcetyloxy)-3-[4-(acetyloxy)phenyl]-4-oxo-4H-1-benzopyran-7-yl β-D-Glucopyranosiduronic Αcid Μethyl Εster 2,3,4-Τriacetate; 4',5-Di-O-acetyl Genistein 7-(Tri-O-acetyl-β-D-glucuronic Acid Methyl Ester); 5-(acetyloxy)-3-[4-(acetyloxy)phenyl]-7-hydroxy-4H-1-benzopyran-4-one; 4',5-Di-O-acetyl Genistein

Database IDs

• CAS Number: 1105697-83-3; 656229-81-1
• PubChem SID: 162260907
• PubChem CID: 25156643

CALCULATED PROPERTIES

• Acid pKa: 6.1184793
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.155619
• LogD (pH = 7.4): 1.0020877
• Log P: 2.248525
• Molar Refractivity: 89.9859 cm^3
• Polarizability: 34.795013 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Colourless Solid; Yellow Syrup

DETAILS

Toronto Research Chemicals - D329000

Protected Genistein (G350000) metabolite.

Toronto Research Chemicals - D328985

Protected Genistein.