1-bromo-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione

• ChemBase编号: 82048
• 分子式: C10H13BrO3
• 平均质量: 261.11242
• 单一同位素质量: 260.00480628
• SMILES: O1C(=O)C2(C(C(C1=O)(CC2)Br)(C)C)C
• Canonical SMILES: O=C1OC(=O)C2(C(C1(C)CC2)(C)C)Br
• InChI: InChI=1S/C10H13BrO3/c1-8(2)9(3)4-5-10(8,11)7(13)14-6(9)12/h4-5H2,1-3H3
• InChIKey: RYWWJLPKKKYWSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-bromo-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
• IUPAC传统名: 1-bromo-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
• 别名: 1-bromo-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione

登记号

• MDL号: MFCD00728930
• PubChem SID: 162069167
• PubChem CID: 549740

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.738247
• LogD (pH = 7.4): 2.738247
• Log P: 2.738247
• 摩尔折射率: 53.2386 cm^3
• 极化性: 21.433838 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true