6-tert-butyl-9-methoxy-14,16-dimethyl-2,11-dithia<3>metacyclo<3>(3,4)thiophenophane | 133296-21-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 6-tert-butyl-9-methoxy-14,16-dimethyl-2,11-dithia<3>metacyclo<3>(3,4)thiophenophane
• 英文别名: 15-tert-butyl-17-methoxy-6,8-dimethyl-3,7,11-trithiatricyclo[11.3.1.05,9]heptadeca-1(16),5,8,13(17),14-pentaene
• CAS: 133296-21-6
• 化学式: C₂₁H₂₈OS₃
• 分子量: 392.651
• InChiKey: RJEUKCSEJFIDAV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.85
• 重原子数：
  25.0
• 可旋转键数：
  1.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  9.23
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  6-tert-butyl-9-methoxy-14,16-dimethyl-2,11-dithia<3>metacyclo<3>(3,4)thiophenophane 在 间氯过氧苯甲酸 作用下， 以 二氯甲烷 为溶剂， 以84%的产率得到15-tert-Butyl-17-methoxy-6,8-dimethyl-3,7,11-trithia-tricyclo[11.3.1.0^5,9]heptadeca-1(16),5,8,13(17),14-pentaene 3,3,11,11-tetraoxide
  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：

  2,5-二甲基噻吩 在 氢氧化钾 、 sodium tetrahydroborate 、 磷酸 作用下， 以 乙醇 、 溶剂黄146 、 苯 为溶剂， 生成 6-tert-butyl-9-methoxy-14,16-dimethyl-2,11-dithia<3>metacyclo<3>(3,4)thiophenophane
  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