(1S,3S)-2,2-dimethyl-1,3-diphenylpropane-1,3-diyl (1S,1'S,4R,4'R)-bis(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate) | 832146-72-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (1S,3S)-2,2-dimethyl-1,3-diphenylpropane-1,3-diyl (1S,1'S,4R,4'R)-bis(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate)
• CAS: 832146-72-2
• 化学式: C₃₇H₄₄O₈
• 分子量: 616.752
• InChiKey: IXQCZTBPAFCYLY-XRBREDGNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.83
• 重原子数：
  45.0
• 可旋转键数：
  8.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  105.2
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  (1S,3S)-2,2-dimethyl-1,3-diphenylpropane-1,3-diyl (1S,1'S,4R,4'R)-bis(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate) 在 氢氧化钾 作用下， 以 甲醇 为溶剂， 反应 1.0h， 生成 2,2-dimethyl-1,3-diphenylpropane-1,3-diol
  参考文献：
  名称：

  Synthesis and resolution of 2,2-dimethyl-1,3-diphenyl-1,3-propanediol, a new C2-symmetric and conformationally rigid acyclic diol

  摘要：

  Diastereomerically pure (+)- and (-)-2,2-dimethyl-1,3-diplienyl-1,3-propanediols were synthesized starting from diethyl malonate and resolved through diesters of (-)-camphanic acid and also N-carbethoxy-L-proline. The absolute configuration of the (-)-enantiomer was established by X-ray crystallography. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0957-4166(02)00185-4
• 作为产物：
  描述：

  (1S)-(-)-樟脑烷酸 在 吡啶 、 氯化亚砜 作用下， 以 二氯甲烷 为溶剂， 反应 5.0h， 生成 (1S,3S)-2,2-dimethyl-1,3-diphenylpropane-1,3-diyl (1S,1'S,4R,4'R)-bis(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate)
  参考文献：
  名称：

  Synthesis and resolution of 2,2-dimethyl-1,3-diphenyl-1,3-propanediol, a new C2-symmetric and conformationally rigid acyclic diol

  摘要：

  Diastereomerically pure (+)- and (-)-2,2-dimethyl-1,3-diplienyl-1,3-propanediols were synthesized starting from diethyl malonate and resolved through diesters of (-)-camphanic acid and also N-carbethoxy-L-proline. The absolute configuration of the (-)-enantiomer was established by X-ray crystallography. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0957-4166(02)00185-4