1,7,7-trimethyl-3-({4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-yl}methyl)bicyclo[2.2.1]heptan-2-one

• ChemBase编号: 182530
• 分子式: C21H32O2
• 平均质量: 316.47758
• 单一同位素质量: 316.24023026
• SMILES: C12(C(=O)C(C(C1(C)C)CC2)CC1C(=O)C2(C(C1CC2)(C)C)C)C
• Canonical SMILES: O=C1C(CC2C(=O)C3(C(C2CC3)(C)C)C)C2C(C1(C)CC2)(C)C
• InChI: InChI=1S/C21H32O2/c1-18(2)14-7-9-20(18,5)16(22)12(14)11-13-15-8-10-21(6,17(13)23)19(15,3)4/h12-15H,7-11H2,1-6H3
• InChIKey: SANYBHKIPWUEOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7,7-trimethyl-3-({4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-yl}methyl)bicyclo[2.2.1]heptan-2-one
• IUPAC传统名: 1,7,7-trimethyl-3-({4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-yl}methyl)bicyclo[2.2.1]heptan-2-one

登记号

• PubChem SID: 164238440
• PubChem CID: 5136191

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.283649
• LogD (pH = 7.4): 5.283649
• Log P: 5.283649
• 摩尔折射率: 91.7298 cm^3
• 极化性: 36.6383 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds