ethyl 8-iodo-5-oxo-6,11-dioxatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaene-4-carboxylate

• ChemBase编号: 187404
• 分子式: C18H15IO5
• 平均质量: 438.21317
• 单一同位素质量: 437.99642158
• SMILES: c1(c(=O)oc2c(c1)c1c(oc3c1CCCC3)cc2I)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c(oc1=O)c(I)cc1c2c2CCCCc2o1
• InChI: InChI=1S/C18H15IO5/c1-2-22-17(20)11-7-10-15-9-5-3-4-6-13(9)23-14(15)8-12(19)16(10)24-18(11)21/h7-8H,2-6H2,1H3
• InChIKey: MKBHGFPDVMCGAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 8-iodo-5-oxo-6,11-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^7]heptadeca-1,3,7,9,12(17)-pentaene-4-carboxylate
• IUPAC传统名: ethyl 8-iodo-5-oxo-6,11-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^7]heptadeca-1,3,7,9,12(17)-pentaene-4-carboxylate

登记号

• PubChem SID: 164243314
• PubChem CID: 5006365

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4110537
• LogD (pH = 7.4): 4.4110537
• Log P: 4.4110537
• 摩尔折射率: 96.8579 cm^3
• 极化性: 38.011925 Å^3
• 极化表面积: 65.74 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