Phosphoric acid dibenzyl ester 2-[(1R,3aS,4R,7aR)-1-((R)-1,5-dimethyl-hexyl)-4,7a-dimethyl-octahydro-inden-4-yl]-ethyl ester | 755002-54-1

• 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: Phosphoric acid dibenzyl ester 2-[(1R,3aS,4R,7aR)-1-((R)-1,5-dimethyl-hexyl)-4,7a-dimethyl-octahydro-inden-4-yl]-ethyl ester
• CAS: 755002-54-1
• 化学式: C₃₅H₅₃O₄P
• 分子量: 568.777
• InChiKey: HEXHXEIAQXKPSN-MCEIUOFSSA-N

物化性质

• 沸点：
  622.2±44.0 °C(predicted)
• 密度：
  1.045±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  10.62
• 重原子数：
  40.0
• 可旋转键数：
  15.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.66
• 拓扑面积：
  44.76
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  Phosphoric acid dibenzyl ester 2-[(1R,3aS,4R,7aR)-1-((R)-1,5-dimethyl-hexyl)-4,7a-dimethyl-octahydro-inden-4-yl]-ethyl ester 在 钯 氢气 作用下， 以 乙醇 为溶剂， 以71%的产率得到Phosphoric acid mono-{2-[(1R,3aS,4R,7aR)-1-((R)-1,5-dimethyl-hexyl)-4,7a-dimethyl-octahydro-inden-4-yl]-ethyl} ester
  参考文献：
  名称：

  Design and synthesis of novel Cdc25A-inhibitors having phosphate group as a hydrophilic residue

  摘要：

  Compounds (6a-e) were synthesized by phosphorylation of hydrophobic perhydroindan derivatives derived from vitamin D-3, and were found to show strong inhibitory activity towards dual-specificity phosphatase Cdc25A (IC50 = 0.7-24.5 muM). (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.05.083
• 作为产物：
  描述：

  [(1R,3aS,4R,7aR)-1-((R)-1,5-Dimethyl-hexyl)-4,7a-dimethyl-octahydro-inden-4-yl]-acetaldehyde 在 四氮唑 、 sodium tetrahydroborate 、 间氯过氧苯甲酸 作用下， 以 甲醇 、 二氯甲烷 、 水 为溶剂， 生成 Phosphoric acid dibenzyl ester 2-[(1R,3aS,4R,7aR)-1-((R)-1,5-dimethyl-hexyl)-4,7a-dimethyl-octahydro-inden-4-yl]-ethyl ester
  参考文献：
  名称：

  Design and synthesis of novel Cdc25A-inhibitors having phosphate group as a hydrophilic residue

  摘要：

  Compounds (6a-e) were synthesized by phosphorylation of hydrophobic perhydroindan derivatives derived from vitamin D-3, and were found to show strong inhibitory activity towards dual-specificity phosphatase Cdc25A (IC50 = 0.7-24.5 muM). (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.05.083