rac-3,3',3''-(((1R,2R,4R)-cyclohexane-1,2,4-triyl)tris(oxy))tris(1,5-dihydrobenzo[e][1,3,2]dioxaphosphepine 3-oxide) | 141986-95-0

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: rac-3,3',3''-(((1R,2R,4R)-cyclohexane-1,2,4-triyl)tris(oxy))tris(1,5-dihydrobenzo[e][1,3,2]dioxaphosphepine 3-oxide)
• CAS: 141986-95-0
• 化学式: C₃₀H₃₃O₁₂P₃
• 分子量: 678.506
• InChiKey: KWTKSJXSVFQGSK-IDZRBWSNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.89
• 重原子数：
  45.0
• 可旋转键数：
  6.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  134.28
• 氢给体数：
  0.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  rac-3,3',3''-(((1R,2R,4R)-cyclohexane-1,2,4-triyl)tris(oxy))tris(1,5-dihydrobenzo[e][1,3,2]dioxaphosphepine 3-oxide) 在 palladium on activated charcoal 氢气 作用下， 以 乙醇 为溶剂， 反应 12.0h， 以100%的产率得到(+/-)-(1R,2R,4R)-cyclohexane-1,2,4-triol trisphosphate
  参考文献：
  名称：

  Synthesis of (±) Cyclohexane-1 (R),2 (R),4 (R)-Triol-Triphosphate, a Deoxygenated Analog of myo-Inositol -1,4,5- Triphosphate

  摘要：

  For the use in the studies of inositol-phosphates, (+/-) cyclohexane-1(R), 2(R), 4(R)-triol-triphosphate 2 was synthesized from anisole. The synthesis used 1,2-benzenedimethanol as a ketone and phosphate protective group which induced easy cristallization of the intermediates. Regeneration of the free ketone 9 under mild conditions followed by its selective reduction and phosphorylation by the phosphite method gave the expected compound 2.

  DOI：

  10.1016/0040-4039(92)88127-q
• 作为产物：
  描述：

  1,5-dihydro-7'-oxaspiro[benzo[e][1,3]dioxepine-3,3'-bicyclo[4.1.0]heptane] 在 palladium on activated charcoal 吡啶 、 四氮唑 、 盐酸 、 sodium tetrahydroborate 、 氢气 、 碳酸氢钠 、 溶剂黄146 、 间氯过氧苯甲酸 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 为溶剂， 反应 56.5h， 生成 rac-3,3',3''-(((1R,2R,4R)-cyclohexane-1,2,4-triyl)tris(oxy))tris(1,5-dihydrobenzo[e][1,3,2]dioxaphosphepine 3-oxide)
  参考文献：
  名称：

  Synthesis of (±) Cyclohexane-1 (R),2 (R),4 (R)-Triol-Triphosphate, a Deoxygenated Analog of myo-Inositol -1,4,5- Triphosphate

  摘要：

  For the use in the studies of inositol-phosphates, (+/-) cyclohexane-1(R), 2(R), 4(R)-triol-triphosphate 2 was synthesized from anisole. The synthesis used 1,2-benzenedimethanol as a ketone and phosphate protective group which induced easy cristallization of the intermediates. Regeneration of the free ketone 9 under mild conditions followed by its selective reduction and phosphorylation by the phosphite method gave the expected compound 2.

  DOI：

  10.1016/0040-4039(92)88127-q