(2H12)-1,5,7,11-tetraoxaspiro[5.5]undecane

• ChemBase编号: 178304
• 分子式: C7H12O4
• 平均质量: 160.16778
• 单一同位素质量: 160.07355886
• SMILES: C1OC2(OCC1)OCCCO2
• Canonical SMILES: C1COC2(OC1)OCCCO2
• InChI: InChI=1S/C7H12O4/c1-3-8-7(9-4-1)10-5-2-6-11-7/h1-6H2
• InChIKey: PCEBNPHEKQSKKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₁₂)-1,5,7,11-tetraoxaspiro[5.5]undecane
• IUPAC传统名: (^2H₁₂)-1,5,7,11-tetraoxaspiro[5.5]undecane
• 别名: 1,5,7,11-Tetraoxaspiro[5.5]undecane-d12; 1,3-Propanediol Cyclic Orthocarbonate-d12; NSC 194647-d12; Tetraoxaspiroundecane-d12

登记号

• CAS号: 1219176-62-1
• PubChem SID: 164234214
• PubChem CID: 46783052

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0914629
• LogD (pH = 7.4): 1.0914629
• Log P: 1.0914629
• 摩尔折射率: 37.3598 cm^3
• 极化性: 15.046334 Å^3
• 极化表面积: 36.92 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T306002

Used to design a new dental restorative material.

参考文献

• Byerley, T., et al.: Dent. Mater., 8, 345 (1992)
• Deslongchamps, P., et al.: Helv. Chim. Acta, 79, 41 (1992)
• Ishida, H., et al.: Macromolecules, 30, 1099 (1992)