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

• ChemBase编号: 191278
• 分子式: C19H21BrO5
• 平均质量: 409.27104
• 单一同位素质量: 408.05723577
• SMILES: C12(C(C1C(OC2=O)(C)C)(C(=O)c1ccc(cc1)Br)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C12C(=O)OC(C1C2(CC)C(=O)c1ccc(cc1)Br)(C)C
• InChI: InChI=1S/C19H21BrO5/c1-5-18(13(21)11-7-9-12(20)10-8-11)14-17(3,4)25-16(23)19(14,18)15(22)24-6-2/h7-10,14H,5-6H2,1-4H3
• InChIKey: HHJZEZAEEBZHAM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247188
• PubChem CID: 2920291

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8430955
• LogD (pH = 7.4): 3.8430955
• Log P: 3.8430955
• 摩尔折射率: 94.5257 cm^3
• 极化性: 37.269356 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