methyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

• ChemBase编号: 197763
• 分子式: C11H16O4
• 平均质量: 212.24234
• 单一同位素质量: 212.10485899
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)OC
• Canonical SMILES: COC(=O)C12CCC(C2(C)C)(C(=O)O1)C
• InChI: InChI=1S/C11H16O4/c1-9(2)10(3)5-6-11(9,8(13)14-4)15-7(10)12/h5-6H2,1-4H3
• InChIKey: JYUDOMSPXHSDIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• IUPAC传统名: methyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

登记号

• PubChem SID: 164253673
• PubChem CID: 558180

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8743529
• LogD (pH = 7.4): 1.8743529
• Log P: 1.8743529
• 摩尔折射率: 51.6864 cm^3
• 极化性: 21.126787 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 2
• 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