7-[(tert-butyldimethylsilyl)oxy]-3-{4-[(tert-butyldimethylsilyl)oxy]phenyl}-4H-chromen-4-one

• ChemBase编号: 165355
• 分子式: C27H38O4Si2
• 平均质量: 482.75922
• 单一同位素质量: 482.23086276
• SMILES: c12c(ccc(c1)O[Si](C(C)(C)C)(C)C)c(=O)c(co2)c1ccc(cc1)O[Si](C(C)(C)C)(C)C
• Canonical SMILES: O=c1c(coc2c1ccc(c2)O[Si](C(C)(C)C)(C)C)c1ccc(cc1)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C27H38O4Si2/c1-26(2,3)32(7,8)30-20-13-11-19(12-14-20)23-18-29-24-17-21(15-16-22(24)25(23)28)31-33(9,10)27(4,5)6/h11-18H,1-10H3
• InChIKey: GZCZQFQHUYFLNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(tert-butyldimethylsilyl)oxy]-3-{4-[(tert-butyldimethylsilyl)oxy]phenyl}-4H-chromen-4-one
• IUPAC传统名: 7-[(tert-butyldimethylsilyl)oxy]-3-{4-[(tert-butyldimethylsilyl)oxy]phenyl}chromen-4-one
• 别名: 7-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-3-[4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]phenyl]-4H-1-benzopyran-4-one; Daidzein Bis-tert-butyldimethylsilyl Ether

登记号

• CAS号: 944912-19-0
• PubChem SID: 162259488
• PubChem CID: 46780552

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 7.5248
• LogD (pH = 7.4): 7.5248
• Log P: 7.5248
• 摩尔折射率: 129.3982 cm^3
• 极化性: 54.588932 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol