ethyl (2R,3R)-5,5-dimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate

• ChemBase编号: 119187
• 分子式: C11H18O4
• 平均质量: 214.25822
• 单一同位素质量: 214.12050906
• SMILES: [C@@]12([C@@H](O1)C(=O)OCC)CC(OCC2)(C)C
• Canonical SMILES: CCOC(=O)[C@@H]1O[C@]21CCOC(C2)(C)C
• InChI: InChI=1S/C11H18O4/c1-4-13-9(12)8-11(15-8)5-6-14-10(2,3)7-11/h8H,4-7H2,1-3H3/t8-,11+/m0/s1
• InChIKey: LQGNSLGZDPLOBR-GZMMTYOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2R,3R)-5,5-dimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate
• IUPAC传统名: ethyl (2R,3R)-5,5-dimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate
• 别名: (2R,3R)-ethyl 5,5-dimethyl-1,6-dioxaspiro[2.5]octane-2-carboxylate

登记号

• PubChem SID: 162107950
• PubChem CID: 6957601

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7277726
• LogD (pH = 7.4): 0.7277726
• Log P: 0.7277726
• 摩尔折射率: 53.8132 cm^3
• 极化性: 21.73487 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true