5,5-diethyl 2-(propan-2-yl)-1,3-dioxane-5,5-dicarboxylate

• ChemBase编号: 171870
• 分子式: C13H22O6
• 平均质量: 274.31018
• 单一同位素质量: 274.14163842
• SMILES: C1OC(OCC1(C(=O)OCC)C(=O)OCC)C(C)C
• Canonical SMILES: CCOC(=O)C1(COC(OC1)C(C)C)C(=O)OCC
• InChI: InChI=1S/C13H22O6/c1-5-16-11(14)13(12(15)17-6-2)7-18-10(9(3)4)19-8-13/h9-10H,5-8H2,1-4H3
• InChIKey: IELCLUJNTNQUEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-diethyl 2-(propan-2-yl)-1,3-dioxane-5,5-dicarboxylate
• IUPAC传统名: 5,5-diethyl 2-isopropyl-1,3-dioxane-5,5-dicarboxylate
• 别名: 2-(1-Methylethyl)-1,3-dioxane-5,5-dicarboxylic Acid Diethyl Ester; 2-Isopropyl-5,5-dicarbethoxy-1,3-dioxane; 2-Isopropyl-1,3-dioxane-5,5-dicarboxylic Acid 5,5-Diethyl Ester

登记号

• CAS号: 35113-48-5
• PubChem SID: 164227780
• PubChem CID: 12502784

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7823036
• LogD (pH = 7.4): 1.7823036
• Log P: 1.7823036
• 摩尔折射率: 66.7185 cm^3
• 极化性: 26.97103 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Clear Oil

详细说明

Toronto Research Chemicals - I824425

Can be use in the preparation of Iobitridol (I666700) and Sisomicin (S488500) derivatives.