2',3-dimethyl-4',17'-dioxaspiro[cyclohexane-1,5'-tetracyclo[8.7.0.03,8.011,15]heptadecane]-1',3'(8'),9',11'(15')-tetraene-7',16'-dione

• ChemBase编号: 218037
• 分子式: C22H24O4
• 平均质量: 352.42356
• 单一同位素质量: 352.16745925
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OC2(CC1=O)CC(CCC2)C
• Canonical SMILES: CC1CCCC2(C1)CC(=O)c1c(O2)c(C)c2c(c1)c1CCCc1c(=O)o2
• InChI: InChI=1S/C22H24O4/c1-12-5-4-8-22(10-12)11-18(23)17-9-16-14-6-3-7-15(14)21(24)25-19(16)13(2)20(17)26-22/h9,12H,3-8,10-11H2,1-2H3
• InChIKey: FIAKOIHLLJSBOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2',3-dimethyl-4',17'-dioxaspiro[cyclohexane-1,5'-tetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadecane]-1',3'(8'),9',11'(15')-tetraene-7',16'-dione
• IUPAC传统名: 2',3-dimethyl-4',17'-dioxaspiro[cyclohexane-1,5'-tetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadecane]-1',3'(8'),9',11'(15')-tetraene-7',16'-dione

登记号

• PubChem SID: 164273947
• PubChem CID: 16408019

理论计算性质

• Acid pKa: 14.627389
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3209453
• LogD (pH = 7.4): 4.3209453
• Log P: 4.3209453
• 摩尔折射率: 98.4864 cm^3
• 极化性: 38.106007 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 0
• 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