4-formyl-2-methyl-6-{(1R,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}phenyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate | 1358613-91-8

• 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: 4-formyl-2-methyl-6-{(1R,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}phenyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• 英文别名: 4-Formyl-2-methyl-6-{(1r,2s,4s)-1,7,7-trimethylbicyclo-[2.2.1]heptan-2-yl}phenyl (1s,4r)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2,2,1]heptane-1-carboxylate；[4-formyl-2-methyl-6-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• CAS: 1358613-91-8
• 化学式: C₂₈H₃₆O₅
• 分子量: 452.591
• InChiKey: NSCVIKVDDRLCEA-IHIHIGAHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  33
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  69.7
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  莰烯 在 4-二甲氨基吡啶 、 水 、 aluminium tris(p-methylphenoxide) 、 溶剂黄146 、 三乙胺 作用下， 以 水 、 溶剂黄146 、 甲苯 为溶剂， 反应 13.0h， 生成 4-formyl-2-methyl-6-{(1R,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}phenyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
  参考文献：
  名称：

  Optical resolution of racemic 4-hydroxy-3-isobornyl-5-methylbenzaldehyde

  摘要：

  Racemic 4-hydroxy-3-isobornyl-5-methylbenzaldehyde was separated into particular enantiomers via transformation into diastereoisomeric Schiff bases by reaction with (R)-1-phenylethanamine. The absolute configuration of the products was determined on the basis of the X-ray diffraction data for camphanate derived from one enantiomer of 4-hydroxy-3-isobornyl-5-methylbenzaldehyde.

  DOI：

  10.1134/s1070428012010095