{1,5,8-trimethyl-2-oxabicyclo[2.2.2]octan-4-yl}methyl acetate

• ChemBase编号: 185285
• 分子式: C13H22O3
• 平均质量: 226.31198
• 单一同位素质量: 226.15689456
• SMILES: C12(C(C[C@@](OC2)(CC1C)C)C)COC(=O)C
• Canonical SMILES: CC(=O)OCC12CO[C@](CC1C)(CC2C)C
• InChI: InChI=1S/C13H22O3/c1-9-5-12(4)6-10(2)13(9,8-16-12)7-15-11(3)14/h9-10H,5-8H2,1-4H3/t9?,10?,12-,13?
• InChIKey: XUKHTJZFVQWUKR-ULJUAVQNSA-N

名称和登记号

名称

• IUPAC标准名: {1,5,8-trimethyl-2-oxabicyclo[2.2.2]octan-4-yl}methyl acetate
• IUPAC传统名: {1,5,8-trimethyl-2-oxabicyclo[2.2.2]octan-4-yl}methyl acetate

登记号

• PubChem SID: 164241195
• PubChem CID: 3115164

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7636613
• LogD (pH = 7.4): 1.7636613
• Log P: 1.7636613
• 摩尔折射率: 61.2254 cm^3
• 极化性: 24.679857 Å^3
• 极化表面积: 35.53 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