ethyl 3,5-dioxo-4-oxatricyclo[5.2.2.0^{2,6}]undecane-1-carboxylate

• ChemBase编号: 83525
• 分子式: C13H16O5
• 平均质量: 252.26314
• 单一同位素质量: 252.09977361
• SMILES: O1C(=O)C2C(C1=O)C1(C(=O)OCC)CCC2CC1
• Canonical SMILES: CCOC(=O)C12CCC(CC1)C1C2C(=O)OC1=O
• InChI: InChI=1S/C13H16O5/c1-2-17-12(16)13-5-3-7(4-6-13)8-9(13)11(15)18-10(8)14/h7-9H,2-6H2,1H3
• InChIKey: KBJJCJHSYJOCCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3,5-dioxo-4-oxatricyclo[5.2.2.0^{2,6}]undecane-1-carboxylate
• IUPAC传统名: ethyl 3,5-dioxo-4-oxatricyclo[5.2.2.0^{2,6}]undecane-1-carboxylate
• 别名: ethyl 3,5-dioxo-4-oxatricyclo[5.2.2.0~2,6~]undecane-1-carboxylate

登记号

• MDL号: MFCD00213761
• PubChem SID: 162070642
• PubChem CID: 2780452

理论计算性质

• Acid pKa: 18.797522
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.351827
• LogD (pH = 7.4): 1.351827
• Log P: 1.351827
• 摩尔折射率: 59.8854 cm^3
• 极化性: 24.20545 Å^3
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true