methyl 2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetate

• ChemBase编号: 119806
• 分子式: C20H22O6
• 平均质量: 358.38508
• 单一同位素质量: 358.14163842
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)OC)OC(CC1)(C)C
• Canonical SMILES: COC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C20H22O6/c1-20(2)8-7-13-14(26-20)9-15(24-10-16(21)23-3)17-11-5-4-6-12(11)19(22)25-18(13)17/h9H,4-8,10H2,1-3H3
• InChIKey: PNBQTDFEVPYLAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetate
• IUPAC传统名: methyl 2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetate
• 别名: methyl 2-((2,2-dimethyl-6-oxo-3,4,6,7,8,9-hexahydro-2H-cyclopenta[c]pyrano[2,3-h]chromen-10-yl)oxy)acetate

登记号

• PubChem SID: 162108177
• PubChem CID: 17571561

理论计算性质

• LogD (pH = 7.4): 2.9492912
• Log P: 2.9492912
• 摩尔折射率: 93.7342 cm^3
• 极化性: 36.583515 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9492912

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds