7,7,13,13,22,22-tris(3′,3′-dimethyl-1′,5′-dioxapentan-1′,5′-diyl)-5,15,20-trioxatetracyclo[8.8.4.13,17.18,12]tetracosa-1,3-(24),8(23),9,11,17-hexaene | 1450880-41-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 7,7,13,13,22,22-tris(3′,3′-dimethyl-1′,5′-dioxapentan-1′,5′-diyl)-5,15,20-trioxatetracyclo[8.8.4.13,17.18,12]tetracosa-1,3-(24),8(23),9,11,17-hexaene
• CAS: 1450880-41-7
• 化学式: C₃₆H₄₈O₉
• 分子量: 624.772
• InChiKey: KUILRGPNLUQCQG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  45
• 可旋转键数：
  0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  83.1
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  7,7,13,13,22,22-tris(3′,3′-dimethyl-1′,5′-dioxapentan-1′,5′-diyl)-5,15,20-trioxatetracyclo[8.8.4.13,17.18,12]tetracosa-1,3-(24),8(23),9,11,17-hexaene 在 三氟乙酸 作用下， 以 乙腈 为溶剂， 反应 48.0h， 以92%的产率得到5,15,20-trioxatetracyclo[8.8.4.13,17.18,12]tetracosa-1,3(23),8-(24),9,11,17-hexaene-7,13,22-trione
  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
• 作为产物：
  描述：

  1,3,5-三(溴甲基)苯 、 1,3,5-tris(5,5-dimethyl-2-hydroxymethyl-1,3-dioxan-2-yl)benzene 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 反应 97.0h， 以56%的产率得到7,7,13,13,22,22-tris(3′,3′-dimethyl-1′,5′-dioxapentan-1′,5′-diyl)-5,15,20-trioxatetracyclo[8.8.4.13,17.18,12]tetracosa-1,3-(24),8(23),9,11,17-hexaene
  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

• Cryptands with 1,3,5-Tris(1′,3′-dioxan-2′-yl)-benzene Units: Synthesis and Structural Investigations
  作者：Monica Cîrcu、Albert Soran、Niculina Daniela Hădade、Monica Rednic、Anamaria Terec、Ion Grosu

  DOI：10.1021/jo401432y

  日期：2013.9.6

  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.