1,3,5-triethyl-2,4,6-tris((3,5-bis(methoxymethyloxy)benzylthio)methyl)benzene | 943139-49-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 1,3,5-triethyl-2,4,6-tris((3,5-bis(methoxymethyloxy)benzylthio)methyl)benzene
• 英文别名: 1,3,5-Tris[[3,5-bis(methoxymethoxy)phenyl]methylsulfanylmethyl]-2,4,6-triethylbenzene；1,3,5-tris[[3,5-bis(methoxymethoxy)phenyl]methylsulfanylmethyl]-2,4,6-triethylbenzene
• CAS: 943139-49-9
• 化学式: C₄₈H₆₆O₁₂S₃
• 分子量: 931.243
• InChiKey: XGLJPYUWBSLXDY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.7
• 重原子数：
  63
• 可旋转键数：
  33
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  187
• 氢给体数：
  0
• 氢受体数：
  15

反应信息

• 作为反应物：
  描述：

  1,3,5-triethyl-2,4,6-tris((3,5-bis(methoxymethyloxy)benzylthio)methyl)benzene 在 对甲苯磺酸 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 以100%的产率得到1,3,5-triethyl-2,4,6-tris((3,5-dihydroxybenzylthio)methyl)benzene
  参考文献：
  名称：

  Macrotricycles Featuring a π-Basic Tetrahedral Cavity:  Preference for NH₄⁺ Detected by Electrospray Ionization Mass Spectrometry

  摘要：

  Cation-pi interactions play an important role in biology. The title compounds are C-3-symmetric macrotricycles built from resorcinol, a pi electron-rich arene. They were prepared in up to 18% yield by intramolecular cyclization of 1,3,5-trisubstituted benzene tripods bearing pendant resorcinol groups, with methylene acetal bridges. Positive ESI-MS showed that these receptors recognize NH4+ over K+, and poorly respond to the large t-BuNH3+ cation, suggesting that they bind NH4+ intramolecularly, presumably via cation-pi interactions.

  DOI：

  10.1021/ol070498a
• 作为产物：
  描述：

  S-[3,5-bis(methoxymethoxy)benzyl] thioacetate 在 lithium aluminium tetrahydride 、 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 反应 6.0h， 生成 1,3,5-triethyl-2,4,6-tris((3,5-bis(methoxymethyloxy)benzylthio)methyl)benzene
  参考文献：
  名称：

  Macrotricycles Featuring a π-Basic Tetrahedral Cavity:  Preference for NH₄⁺ Detected by Electrospray Ionization Mass Spectrometry

  摘要：

  Cation-pi interactions play an important role in biology. The title compounds are C-3-symmetric macrotricycles built from resorcinol, a pi electron-rich arene. They were prepared in up to 18% yield by intramolecular cyclization of 1,3,5-trisubstituted benzene tripods bearing pendant resorcinol groups, with methylene acetal bridges. Positive ESI-MS showed that these receptors recognize NH4+ over K+, and poorly respond to the large t-BuNH3+ cation, suggesting that they bind NH4+ intramolecularly, presumably via cation-pi interactions.

  DOI：

  10.1021/ol070498a