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

• ChemBase编号: 191304
• 分子式: C21H26O5
• 平均质量: 358.42814
• 单一同位素质量: 358.17802393
• SMILES: C12(C(C1C(OC2=O)(C)C)(C(=O)c1ccc(cc1)CC)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C12C(=O)OC(C1C2(CC)C(=O)c1ccc(cc1)CC)(C)C
• InChI: InChI=1S/C21H26O5/c1-6-13-9-11-14(12-10-13)15(22)20(7-2)16-19(4,5)26-18(24)21(16,20)17(23)25-8-3/h9-12,16H,6-8H2,1-5H3
• InChIKey: ZENLQLHLORXWAG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247214
• PubChem CID: 3722778

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.032333
• LogD (pH = 7.4): 4.032333
• Log P: 4.032333
• 摩尔折射率: 96.5451 cm^3
• 极化性: 38.014072 Å^3
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 7
• 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