1,3,5-tris(5,5-dimethyl-2-hydroxymethyl-1,3-dioxan-2-yl)benzene | 948911-94-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1,3,5-tris(5,5-dimethyl-2-hydroxymethyl-1,3-dioxan-2-yl)benzene
• 英文别名: 1,3,5-Tris(5,5-dimethyl-2-hydroxymethyl-1,3-dioxan-2-yl)-benzene；[2-[3,5-bis[2-(hydroxymethyl)-5,5-dimethyl-1,3-dioxan-2-yl]phenyl]-5,5-dimethyl-1,3-dioxan-2-yl]methanol
• CAS: 948911-94-2
• 化学式: C₂₇H₄₂O₉
• 分子量: 510.625
• InChiKey: LKSSKPPZIZMTQI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  36
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  116
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  1,3,5-tris(5,5-dimethyl-2-hydroxymethyl-1,3-dioxan-2-yl)benzene 在 copper(ll) sulfate pentahydrate 、 四丁基溴化铵 、 sodium ascorbate 、 sodium hydroxide 、 三[(1-苄基-1H-1,2,3-三唑-4-基)甲基]胺 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 为溶剂， 反应 3.5h， 生成 12,12,18,18,37,37-tris(3′,3′-dimethyl-1′,5′-dioxapentan-1′,5′-diyl)-5,6,7,23,24,25,30,31,32-nonaaza-10,20,35-trioxaheptacyclo[9.3.3.1^5,8.1^13,17.1^22,25.1^3,27.1^30,33]dotetraconta-1,3(40),6,8(41),13(38),14,16,22(39),23,27,31,33(42)-dodecaene
  参考文献：
  名称：

  Cryptands with 1,3,5-Tris(1′,3′-dioxan-2′-yl)-benzene Units: Synthesis and Structural Investigations

  摘要：

  Various cryptands based on 1,3-dioxane decorated 1,3,5-trisubstituted-benzene building blocks, connected by different chains (exhibiting ester, ether, or triazol groups) to several units with C-3 symmetry, are reported. The structure of the compounds was investigated by single crystal X-ray diffraction, NMR, and MS. The role of the 1,3-dioxane units was targeted to ensure the preorganization of the substrate for the macrocyclization reactions on one side, and for easier NMR assignment of the structure of the cryptands on the other side.

  DOI：

  10.1021/jo401432y

文献信息

• Synthesis of cryptands with di-yne units via acetylenic homocoupling reactions of C3 tripodands
  作者：Vlad Paşcanu、Monica Cîrcu、Crina Socaci、Anamaria Terec、Albert Soran、Ion Grosu

  DOI：10.1016/j.tetlet.2013.09.007

  日期：2013.11

  Cryptands with di-yne units were obtained in good yields by the acetylenic homocoupling reaction of tripodands possesing terminal ethynyl units on the pendant arms. The coupling reactions also led to isomeric bismacrocylic compounds, and the shifting of the process toward the products of intramolecular or intermolecular coupling reactions was influenced by the structure of tripodands and by the coupling reaction conditions. (C) 2013 Elsevier Ltd. All rights reserved.