Benzoic acid (1R,2R,3S,4R,5R,6S)-2,3,4,5,6-pentakis-(diethoxy-phosphoryloxy)-cyclohexyl ester | 183075-23-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磷酸及其衍生物
• 英文名称: Benzoic acid (1R,2R,3S,4R,5R,6S)-2,3,4,5,6-pentakis-(diethoxy-phosphoryloxy)-cyclohexyl ester
• CAS: 183075-23-2
• 化学式: C₃₃H₆₁O₂₂P₅
• 分子量: 964.703
• InChiKey: YVZBLJQUJYWXKJ-ZAZIYXNSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.06
• 重原子数：
  60.0
• 可旋转键数：
  32.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.79
• 拓扑面积：
  250.1
• 氢给体数：
  0.0
• 氢受体数：
  22.0

反应信息

• 作为反应物：
  描述：

  Benzoic acid (1R,2R,3S,4R,5R,6S)-2,3,4,5,6-pentakis-(diethoxy-phosphoryloxy)-cyclohexyl ester 生成
  参考文献：
  名称：

  Synthesis of all possible regioisomers of myo-Inositol pentakisphosphate

  摘要：

  Synthesis of all possible 4 regioisomers of IP5, naturally occurring metabolites of IP3, and IP4, was accomplished from myo-inositol via its monobenzoate derivatives (IBz(1)) as the key intermediates; base-catalyzed isomerization of readily available IBz(1) derivatives, followed by suitable separation procedures efficiently provided the requisite regioisomers of IBz(1). Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/0960-894x(96)00371-x
• 作为产物：
  描述：

  8,9-dihydroxy-6-phenylcarbonyloxy-2,4,10-trioxa-tricyclo[3.3.1.1^3,7]decane 在 盐酸 、 sodium phosphate buffer 、 双氧水 、 N,N-二异丙基乙胺 作用下， 以 甲醇 为溶剂， 生成 Benzoic acid (1R,2R,3S,4R,5R,6S)-2,3,4,5,6-pentakis-(diethoxy-phosphoryloxy)-cyclohexyl ester
  参考文献：
  名称：

  Synthesis of all possible regioisomers of myo-Inositol pentakisphosphate

  摘要：

  Synthesis of all possible 4 regioisomers of IP5, naturally occurring metabolites of IP3, and IP4, was accomplished from myo-inositol via its monobenzoate derivatives (IBz(1)) as the key intermediates; base-catalyzed isomerization of readily available IBz(1) derivatives, followed by suitable separation procedures efficiently provided the requisite regioisomers of IBz(1). Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/0960-894x(96)00371-x