ethyl 6-ethyl-4,4-dimethyl-6-(4-methylbenzoyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

• ChemBase编号: 191285
• 分子式: C20H24O5
• 平均质量: 344.40156
• 单一同位素质量: 344.16237387
• SMILES: C12(C(C1C(OC2=O)(C)C)(C(=O)c1ccc(cc1)C)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C12C(=O)OC(C1C2(CC)C(=O)c1ccc(cc1)C)(C)C
• InChI: InChI=1S/C20H24O5/c1-6-19(14(21)13-10-8-12(3)9-11-13)15-18(4,5)25-17(23)20(15,19)16(22)24-7-2/h8-11,15H,6-7H2,1-5H3
• InChIKey: PWCDZPYPVWZCLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-ethyl-4,4-dimethyl-6-(4-methylbenzoyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
• IUPAC传统名: ethyl 6-ethyl-4,4-dimethyl-6-(4-methylbenzoyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

登记号

• PubChem SID: 164247195
• PubChem CID: 2921197

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5877643
• LogD (pH = 7.4): 3.5877643
• Log P: 3.5877643
• 摩尔折射率: 91.9441 cm^3
• 极化性: 36.178375 Å^3
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 6
• 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