8-[[5-bromo-3-[(6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methoxymethyl]-2-(methoxymethoxy)phenyl]methoxymethyl]-6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxine | 206879-15-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并二恶烷
• 英文名称: 8-[[5-bromo-3-[(6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methoxymethyl]-2-(methoxymethoxy)phenyl]methoxymethyl]-6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxine
• CAS: 206879-15-4
• 化学式: C₄₀H₅₃BrO₈
• 分子量: 741.76
• InChiKey: CPWIBNMQBVBSTE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.4
• 重原子数：
  49
• 可旋转键数：
  13
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  73.8
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  8-[[5-bromo-3-[(6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methoxymethyl]-2-(methoxymethoxy)phenyl]methoxymethyl]-6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxine 在 高氯酸 、 水 作用下， 以 氯仿 为溶剂， 反应 4.0h， 以51%的产率得到7-Bromo-15,23-ditert-butyl-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaene-25,26,27-triol
  参考文献：
  名称：

  Stepwise Construction of Some Hexahomooxacalix[3]arenes and Their Conformations in Solid State

  摘要：

  Hexahomooxacalix[3]arenes 1 bearing different substituents on their upper rim were synthesized from the corresponding Linear trimers 2 by the acid-catalyzed cyclization. The X-ray crystallographic analyses of 1 (R-1 = R-3 = H, R-2 = t-Bu, and R-1 = Et, R-2 = t-Bu, R-3 = i-Pr) revealed that they adopt a cone conformation, owing to an intramolecular hydrogen-bonded network in the solid state.

  DOI：

  10.1021/jo971945a
• 作为产物：
  描述：

  4-叔-丁基-2,6-二(羟基甲基)苯酚 在 四溴化碳 、 sodium hydride 、 对甲苯磺酸 、 三苯基膦 作用下， 以 二氯甲烷 、 丙酮 为溶剂， 反应 19.83h， 生成 8-[[5-bromo-3-[(6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methoxymethyl]-2-(methoxymethoxy)phenyl]methoxymethyl]-6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxine
  参考文献：
  名称：

  Stepwise Construction of Some Hexahomooxacalix[3]arenes and Their Conformations in Solid State

  摘要：

  Hexahomooxacalix[3]arenes 1 bearing different substituents on their upper rim were synthesized from the corresponding Linear trimers 2 by the acid-catalyzed cyclization. The X-ray crystallographic analyses of 1 (R-1 = R-3 = H, R-2 = t-Bu, and R-1 = Et, R-2 = t-Bu, R-3 = i-Pr) revealed that they adopt a cone conformation, owing to an intramolecular hydrogen-bonded network in the solid state.

  DOI：

  10.1021/jo971945a

文献信息

• Stepwise Construction of Some Hexahomooxacalix[3]arenes and Their Conformations in Solid State
  作者：Kazunori Tsubaki、Tadamune Otsubo、Kiyoshi Tanaka、Kaoru Fuji、Takayoshi Kinoshita

  DOI：10.1021/jo971945a

  日期：1998.5.1

  Hexahomooxacalix[3]arenes 1 bearing different substituents on their upper rim were synthesized from the corresponding Linear trimers 2 by the acid-catalyzed cyclization. The X-ray crystallographic analyses of 1 (R-1 = R-3 = H, R-2 = t-Bu, and R-1 = Et, R-2 = t-Bu, R-3 = i-Pr) revealed that they adopt a cone conformation, owing to an intramolecular hydrogen-bonded network in the solid state.