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

• ChemBase编号: 176815
• 分子式: C20H18O6
• 平均质量: 354.35332
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 2,2-dimethylpropanoate
• IUPAC传统名: 5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl 2,2-dimethylpropanoate
• 别名: 7-O-Pivaloyl-genistein

登记号

• PubChem SID: 164232725
• PubChem CID: 71751711

理论计算性质

• Acid pKa: 8.033878
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.7859764
• LogD (pH = 7.4): 4.6953535
• Log P: 4.7872353
• 摩尔折射率: 94.5368 cm^3
• 极化性: 36.452282 Å^3
• 极化表面积: 93.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; EthylAcetate
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - P550725

Protected Genistein (G350000)