ethyl 8-tert-butyl-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: 191812
• 分子式: C22H24O5
• 平均质量: 368.42296
• 单一同位素质量: 368.16237387
• SMILES: c1(c(=O)oc2c(c1)c1c(oc3c1CCCC3)cc2C(C)(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c(oc1=O)c(cc1c2c2CCCCc2o1)C(C)(C)C
• InChI: InChI=1S/C22H24O5/c1-5-25-20(23)14-10-13-18-12-8-6-7-9-16(12)26-17(18)11-15(22(2,3)4)19(13)27-21(14)24/h10-11H,5-9H2,1-4H3
• InChIKey: BOZIRBIMAAGYNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 8-tert-butyl-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-tert-butyl-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: 164247722
• PubChem CID: 1037926

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.0271654
• LogD (pH = 7.4): 5.0271654
• Log P: 5.0271654
• 摩尔折射率: 102.1613 cm^3
• 极化性: 40.128532 Å^3
• 极化表面积: 65.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds