5-[Bis-(4-tert-butyl-phenyl)-methylene]-3,3-bis-(4-tert-butyl-phenyl)-6,7a-diisopropyl-5,7a-dihydro-3H-benzo[1,2]dioxole | 195325-92-9

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 5-[Bis-(4-tert-butyl-phenyl)-methylene]-3,3-bis-(4-tert-butyl-phenyl)-6,7a-diisopropyl-5,7a-dihydro-3H-benzo[1,2]dioxole
• 英文别名: 5-[Bis(4-tert-butylphenyl)methylidene]-3,3-bis(4-tert-butylphenyl)-6,7a-di(propan-2-yl)-1,2-benzodioxole
• CAS: 195325-92-9
• 化学式: C₅₄H₆₈O₂
• 分子量: 749.133
• InChiKey: IUJAYVPPTWZXJD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.9
• 重原子数：
  56
• 可旋转键数：
  10
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  5-[Bis-(4-tert-butyl-phenyl)-methylene]-3,3-bis-(4-tert-butyl-phenyl)-6,7a-diisopropyl-5,7a-dihydro-3H-benzo[1,2]dioxole 在 lithium aluminium tetrahydride 作用下， 以 乙醚 为溶剂， 反应 6.0h， 生成 {5-[Bis-(4-tert-butyl-phenyl)-hydroxy-methyl]-2,4-diisopropyl-phenyl}-bis-(4-tert-butyl-phenyl)-methanol
  参考文献：
  名称：

  Peroxides of Sterically Hindered Derivatives of Schlenk Hydrocarbon Diradical

  摘要：

  Reaction of oxygen with three sterically hindered derivatives of Schlenk hydrocarbon diradical gives predominantly cyclic peroxides with cross-conjugated pi-systems. For mesitylene-based diradical 3, significantly different yields of the cyclic peroxide for the reactions in the solid state vs solution were obtained. In the absence of crystallographic studies for Schlenk hydrocarbon and its derivatives, X-ray crystallography for peroxide 1A-O-2 supports the structural assignment for the corresponding diradicals.

  DOI：

  10.1021/jo961879x
• 作为产物：
  描述：

  1,5-Bis[bis(4-tert-butylphenyl)-methoxymethyl]-2,4-di(propan-2-yl)benzene 在 碘 、 氧气 、 lithium 作用下， 生成 5-[Bis-(4-tert-butyl-phenyl)-methylene]-3,3-bis-(4-tert-butyl-phenyl)-6,7a-diisopropyl-5,7a-dihydro-3H-benzo[1,2]dioxole 、 2,2,5,5,11,11,14,14-Octakis-(4-tert-butyl-phenyl)-7,9,16,18-tetraisopropyl-3,4,12,13-tetraoxa-tricyclo[13.3.1.1^6,10]icosa-1(19),6,8,10(20),15,17-hexaene
  参考文献：
  名称：

  Peroxides of Sterically Hindered Derivatives of Schlenk Hydrocarbon Diradical

  摘要：

  Reaction of oxygen with three sterically hindered derivatives of Schlenk hydrocarbon diradical gives predominantly cyclic peroxides with cross-conjugated pi-systems. For mesitylene-based diradical 3, significantly different yields of the cyclic peroxide for the reactions in the solid state vs solution were obtained. In the absence of crystallographic studies for Schlenk hydrocarbon and its derivatives, X-ray crystallography for peroxide 1A-O-2 supports the structural assignment for the corresponding diradicals.

  DOI：

  10.1021/jo961879x