tert-butyl 2-[(4S,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

• ChemBase编号: 165110
• 分子式: C14H23NO4
• 平均质量: 269.33672
• 单一同位素质量: 269.16270822
• SMILES: C([C@@H]1C[C@@H](CC(=O)OC(C)(C)C)OC(O1)(C)C)C#N
• Canonical SMILES: N#CC[C@@H]1C[C@@H](CC(=O)OC(C)(C)C)OC(O1)(C)C
• InChI: InChI=1S/C14H23NO4/c1-13(2,3)19-12(16)9-11-8-10(6-7-15)17-14(4,5)18-11/h10-11H,6,8-9H2,1-5H3/t10-,11+/m1/s1
• InChIKey: DPNRMEJBKMQHMC-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-[(4S,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• IUPAC传统名: tert-butyl 2-[(4S,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• 别名: (4S,6R)-6-(Cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester; (4S-trans)-6-(Cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester; (4S,6R)-6-(Cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetic Acid tert-Butyl Ester

登记号

• CAS号: 186508-95-2
• PubChem SID: 162259243
• PubChem CID: 46781086

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.361034
• LogD (pH = 7.4): 1.361034
• Log P: 1.361034
• 摩尔折射率: 70.0884 cm^3
• 极化性: 27.82382 Å^3
• 极化表面积: 68.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Colourless Oil

详细说明

Toronto Research Chemicals - C981911

Intermediate in the preparation of Atorvastatin 10-Trans (Atorvastatin Impurity AT10)