ethyl 7-tert-butyl-9,10-dihydro-5-methyl-4H-benzo<4,5>cyclohepta<1,2-b>thiophene-2-carboxylate | 133296-48-7

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: ethyl 7-tert-butyl-9,10-dihydro-5-methyl-4H-benzo<4,5>cyclohepta<1,2-b>thiophene-2-carboxylate
• 英文别名: ethyl 12-tert-butyl-14-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaene-5-carboxylate
• CAS: 133296-48-7
• 化学式: C₂₁H₂₆O₂S
• 分子量: 342.502
• InChiKey: LXVJRMUILSWIMK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  54.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  ethyl 15-tert-butyl-17-methoxy-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51%的产率得到ethyl 7-tert-butyl-9,10-dihydro-5-methyl-4H-benzo<4,5>cyclohepta<1,2-b>thiophene-2-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