ethyl 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 180624
• 分子式: C13H20O5
• 平均质量: 256.2949
• 单一同位素质量: 256.13107374
• SMILES: C12(C(C(=O)OCC)CC(=O)O1)CC(OCC2)(C)C
• Canonical SMILES: CCOC(=O)C1CC(=O)OC21CCOC(C2)(C)C
• InChI: InChI=1S/C13H20O5/c1-4-16-11(15)9-7-10(14)18-13(9)5-6-17-12(2,3)8-13/h9H,4-8H2,1-3H3
• InChIKey: RGRGZCJAQQQFQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: ethyl 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylate

登记号

• PubChem SID: 164236534
• PubChem CID: 3873014

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6130118
• LogD (pH = 7.4): 0.6130118
• Log P: 0.6130118
• 摩尔折射率: 63.3338 cm^3
• 极化性: 25.51964 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds