ethyl 15-tert-butyl-17-methyl-3,3,11,11-tetraoxo-3λ6,6,11λ6-trithiatricyclo[11.3.1.05,9]heptadeca-1(16),5(9),7,13(17),14-pentaene-7-carboxylate | 133296-65-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: ethyl 15-tert-butyl-17-methyl-3,3,11,11-tetraoxo-3λ6,6,11λ6-trithiatricyclo[11.3.1.05,9]heptadeca-1(16),5(9),7,13(17),14-pentaene-7-carboxylate
• CAS: 133296-65-8
• 化学式: C₂₂H₂₈O₆S₃
• 分子量: 484.659
• InChiKey: WSGRYQGPMREMIC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.07
• 重原子数：
  31.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  94.58
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  ethyl 15-tert-butyl-17-methyl-3,3,11,11-tetraoxo-3λ6,6,11λ6-trithiatricyclo[11.3.1.05,9]heptadeca-1(16),5(9),7,13(17),14-pentaene-7-carboxylate 480.0 ℃ 、106.66 Pa 条件下， 以11%的产率得到ethyl 5-tert-butyl-8-methyl<2>metacyclo<2>(2,3)thiophenophane-13-carboxylate
  参考文献：
  名称：

  Synthesis and conformation of dithia[3]metacyclo[3]thiophenophanes and [2]metacyclo[2]thiophenophanes

  摘要：

  Dithia[3]metacyclo[3]- -(2,3)-, -(2,4)-, -(2,5)-, and -(3,4)thiophenophanes were prepared by dithiol bis-alkylations and were oxidized with m-chloroperbenzoic acid to the corresponding tetraoxides. Pyrolysis of the tetraoxides under a reduced pressure gave the corresponding [2]metacyclo[2]thiophenophanes together with many unexpected compounds. The conformations of the obtained products are also discussed.

  DOI：

  10.1021/jo00008a046
• 作为产物：
  描述：

  ethyl 6-tert-butyl-9-methyl-2,11-dithia<3>metacyclo<3>(2,3)thiophenophane-15-carboxylate 在 间氯过氧苯甲酸 作用下， 以 二氯甲烷 为溶剂， 反应 12.0h， 以83%的产率得到ethyl 15-tert-butyl-17-methyl-3,3,11,11-tetraoxo-3λ6,6,11λ6-trithiatricyclo[11.3.1.05,9]heptadeca-1(16),5(9),7,13(17),14-pentaene-7-carboxylate
  参考文献：
  名称：

  Synthesis and conformation of dithia[3]metacyclo[3]thiophenophanes and [2]metacyclo[2]thiophenophanes

  摘要：

  Dithia[3]metacyclo[3]- -(2,3)-, -(2,4)-, -(2,5)-, and -(3,4)thiophenophanes were prepared by dithiol bis-alkylations and were oxidized with m-chloroperbenzoic acid to the corresponding tetraoxides. Pyrolysis of the tetraoxides under a reduced pressure gave the corresponding [2]metacyclo[2]thiophenophanes together with many unexpected compounds. The conformations of the obtained products are also discussed.

  DOI：

  10.1021/jo00008a046