(3R)-3-[(tert-butyldimethylsilyl)oxy]-5-methoxy-5-oxopentanoic acid

• ChemBase编号: 795894
• 分子式: C12H24O5Si
• 平均质量: 276.40146
• 单一同位素质量: 276.1393004
• SMILES: C(=O)(C[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)O
• Canonical SMILES: COC(=O)C[C@H](O[Si](C(C)(C)C)(C)C)CC(=O)O
• InChI: InChI=1S/C12H24O5Si/c1-12(2,3)18(5,6)17-9(7-10(13)14)8-11(15)16-4/h9H,7-8H2,1-6H3,(H,13,14)/t9-/m1/s1
• InChIKey: CTZDWHZODOCMCT-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-[(tert-butyldimethylsilyl)oxy]-5-methoxy-5-oxopentanoic acid
• IUPAC传统名: (3R)-3-[(tert-butyldimethylsilyl)oxy]-5-methoxy-5-oxopentanoic acid
• 别名: (R)-3-((tert-ButyldiMethylsilyl)oxy)-5-Methoxy-5-oxopentanoic acid

登记号

• CAS号: 109744-49-2

理论计算性质

• Acid pKa: 4.3592606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6768859
• LogD (pH = 7.4): -1.1049012
• Log P: 1.8467
• 摩尔折射率: 64.1167 cm^3
• 极化性: 27.816244 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%