5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 2,2-dimethylpropanoate

• ChemBase ID: 176815
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(cc(c2c(c1)occ(c2=O)c1ccc(cc1)O)O)OC(=O)C(C)(C)C
• Canonical SMILES: Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)OC(=O)C(C)(C)C
• InChI: InChI=1S/C20H18O6/c1-20(2,3)19(24)26-13-8-15(22)17-16(9-13)25-10-14(18(17)23)11-4-6-12(21)7-5-11/h4-10,21-22H,1-3H3
• InChIKey: OFLNOIUVXLNRNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 2,2-dimethylpropanoate
• IUPAC Traditional name: 5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl 2,2-dimethylpropanoate
• Synonyms: 7-O-Pivaloyl-genistein

Database IDs

• PubChem SID: 164232725
• PubChem CID: 71751711

CALCULATED PROPERTIES

• Acid pKa: 8.033878
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.7859764
• LogD (pH = 7.4): 4.6953535
• Log P: 4.7872353
• Molar Refractivity: 94.5368 cm^3
• Polarizability: 36.452282 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; EthylAcetate
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - P550725

Protected Genistein (G350000)