2,15-dimethyl-14-(6-methylheptan-2-yl)-5-(propan-2-yloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene

• ChemBase编号: 111694
• 分子式: C30H52O
• 平均质量: 428.73328
• 单一同位素质量: 428.40181628
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(C)C
• Canonical SMILES: CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(C)C)C)C
• InChI: InChI=1S/C30H52O/c1-20(2)9-8-10-22(5)26-13-14-27-25-12-11-23-19-24(31-21(3)4)15-17-29(23,6)28(25)16-18-30(26,27)7/h11,20-22,24-28H,8-10,12-19H2,1-7H3
• InChIKey: CZSGREWSSMQULY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,15-dimethyl-14-(6-methylheptan-2-yl)-5-(propan-2-yloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene
• IUPAC传统名: 5-isopropoxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene
• 别名: CHOLESTERYL ISOPROPYL ETHER

登记号

• CAS号: 1255-86-3
• PubChem SID: 162089401
• PubChem CID: 14745

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 8.529399
• LogD (pH = 7.4): 8.529399
• Log P: 8.529399
• 摩尔折射率: 134.5351 cm^3
• 极化性: 53.592842 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 05220427

MP Biomedicals Rare Chemical collection