methyl (3R)-3-[(tert-butyldimethylsilyl)oxy]-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate

• ChemBase编号: 287320
• 分子式: C31H39O4PSi
• 平均质量: 534.698221
• 单一同位素质量: 534.23552289
• SMILES: O=C(OC)C[C@H](O[Si](C)(C(C)(C)C)C)CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: COC(=O)C[C@H](O[Si](C(C)(C)C)(C)C)CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H39O4PSi/c1-31(2,3)37(5,6)35-26(23-30(33)34-4)22-25(32)24-36(27-16-10-7-11-17-27,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-21,24,26H,22-23H2,1-6H3/t26-/m1/s1
• InChIKey: LKFANOWXMJEZDI-AREMUKBSSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3R)-3-[(tert-butyldimethylsilyl)oxy]-5-oxo-6-(triphenyl-λ^5-phosphanylidene)hexanoate
• IUPAC传统名: methyl (3R)-3-[(tert-butyldimethylsilyl)oxy]-5-oxo-6-(triphenyl-λ^5-phosphanylidene)hexanoate
• 别名: Methyl (3R)-3-(tert-butyldimethylsilyloxy)-5-oxo-6-triphenylphosphoranylidene hexanoate

登记号

• CAS号: 147118-35-2
• PubChem SID: 180672851
• PubChem CID: 10007313

理论计算性质

• Acid pKa: 17.507364
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 7.7257
• LogD (pH = 7.4): 7.7257
• Log P: 7.7257
• 摩尔折射率: 148.7041 cm^3
• 极化性: 60.861042 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%