8,17,26,35,44-Pentatert-butyl-46,47,48,49,50-pentamethoxy-3,4,12,13,21,22,30,31,39,40-decathiahexacyclo[40.3.1.16,10.115,19.124,28.133,37]pentaconta-1(45),6,8,10(50),15,17,19(49),24(48),25,27,33(47),34,36,42(46),43-pentadecaene | 1582778-50-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 8,17,26,35,44-Pentatert-butyl-46,47,48,49,50-pentamethoxy-3,4,12,13,21,22,30,31,39,40-decathiahexacyclo[40.3.1.16,10.115,19.124,28.133,37]pentaconta-1(45),6,8,10(50),15,17,19(49),24(48),25,27,33(47),34,36,42(46),43-pentadecaene
• 英文别名: 8,17,26,35,44-pentatert-butyl-46,47,48,49,50-pentamethoxy-3,4,12,13,21,22,30,31,39,40-decathiahexacyclo[40.3.1.16,10.115,19.124,28.133,37]pentaconta-1(45),6,8,10(50),15,17,19(49),24(48),25,27,33(47),34,36,42(46),43-pentadecaene
• CAS: 1582778-50-4
• 化学式: C₆₅H₉₀O₅S₁₀
• 分子量: 1272.09
• InChiKey: WBQYILBMWPHCIJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  18.1
• 重原子数：
  80
• 可旋转键数：
  10
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  299
• 氢给体数：
  0
• 氢受体数：
  15

反应信息

• 作为产物：
  描述：

  (5-tert-butyl-2-methoxy-1,3-phenylene)dimethanethiol 在 氧气 、 potassium carbonate 作用下， 以 四氢呋喃 为溶剂， 反应 120.0h， 以15%的产率得到8,17,26-Tritert-butyl-28,29,30-trimethoxy-3,4,12,13,21,22-hexathiatetracyclo[22.3.1.16,10.115,19]triaconta-1(27),6,8,10(30),15(29),16,18,24(28),25-nonaene
  参考文献：
  名称：

  Synthetic protocols towards homodithiacalix[n]arenes

  摘要：

  Synthetic procedures towards homodithiacalix[n]arenes are developed, starting from simple and readily available bifunctional aryl building blocks, by a dynamic covalent chemistry approach. Reaction of 1,3-bis(mercaptomethyl)-5-tert-butyl-2-methoxybenzene under basic conditions leads to a mixture of trimeric, tetrameric and pentameric dimethylenedithia-bridged cyclooligomers, whereas reaction of 5-tert-butyl-2-methoxy-1,3-bis(thiocyanatomethyl) benzene under reducing conditions (and subsequent oxidation) affords the homodithiacalix[4]arene macrocycle in a very selective fashion through efficient disulphide exchange chemistry.

  DOI：

  10.1080/10610278.2013.875173

文献信息

• Synthetic protocols towards homodithiacalix[<i>n</i>]arenes
  作者：Joice Thomas、Liliana Dobrzańska、Mahendra Punjaji Sonawane、Mario Smet、Wouter Maes、Wim Dehaen

  DOI：10.1080/10610278.2013.875173

  日期：2014.8.3

  Synthetic procedures towards homodithiacalix[n]arenes are developed, starting from simple and readily available bifunctional aryl building blocks, by a dynamic covalent chemistry approach. Reaction of 1,3-bis(mercaptomethyl)-5-tert-butyl-2-methoxybenzene under basic conditions leads to a mixture of trimeric, tetrameric and pentameric dimethylenedithia-bridged cyclooligomers, whereas reaction of 5-tert-butyl-2-methoxy-1,3-bis(thiocyanatomethyl) benzene under reducing conditions (and subsequent oxidation) affords the homodithiacalix[4]arene macrocycle in a very selective fashion through efficient disulphide exchange chemistry.