4,5-dimethyl (4R,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate

• ChemBase编号: 171914
• 分子式: C9H14O6
• 平均质量: 218.20386
• 单一同位素质量: 218.07903817
• SMILES: [C@@H]1([C@H](OC(O1)(C)C)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1OC(O[C@@H]1C(=O)OC)(C)C
• InChI: InChI=1S/C9H14O6/c1-9(2)14-5(7(10)12-3)6(15-9)8(11)13-4/h5-6H,1-4H3/t5-,6+
• InChIKey: ROZOUYVVWUTPNG-OLQVQODUSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl (4R,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
• IUPAC传统名: 4,5-dimethyl (4R,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
• 别名: Dimethyl-D-tartrate Acetonide; 2,3-O-Isopropylidene-D-tartaric Acid, Dimethyl Ester

登记号

• CAS号: 37031-30-4
• PubChem SID: 164227824
• PubChem CID: 688154

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16541284
• LogD (pH = 7.4): 0.16541284
• Log P: 0.16541284
• 摩尔折射率: 47.9586 cm^3
• 极化性: 19.700193 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true