5,5-dimethyl-9-[(3-oxobutan-2-yl)oxy]-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one

• ChemBase编号: 218270
• 分子式: C21H24O5
• 平均质量: 356.41226
• 单一同位素质量: 356.16237387
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OC(C(=O)C)C)OC(CC1)(C)C
• Canonical SMILES: CC(C(=O)C)Oc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C21H24O5/c1-11(22)12(2)24-17-10-16-15(8-9-21(3,4)26-16)19-18(17)13-6-5-7-14(13)20(23)25-19/h10,12H,5-9H2,1-4H3
• InChIKey: WEOIPBCCZIZMGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-9-[(3-oxobutan-2-yl)oxy]-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one
• IUPAC传统名: 5,5-dimethyl-9-[(3-oxobutan-2-yl)oxy]-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one

登记号

• PubChem SID: 164274180
• PubChem CID: 3725821

理论计算性质

• Acid pKa: 18.156052
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.701787
• LogD (pH = 7.4): 3.701787
• Log P: 3.701787
• 摩尔折射率: 97.0101 cm^3
• 极化性: 37.70117 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 3
• 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