2,2-Dimethyl-propionic acid (2R,3S,4S,5R,6R)-3,4,5-triacetoxy-6-[(1R,2R,3R,5S)-5-(2,2-dimethyl-propionyloxymethyl)-2,3,5-trihydroxy-cyclohexyloxy]-tetrahydro-pyran-2-ylmethyl ester | 198469-35-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 2,2-Dimethyl-propionic acid (2R,3S,4S,5R,6R)-3,4,5-triacetoxy-6-[(1R,2R,3R,5S)-5-(2,2-dimethyl-propionyloxymethyl)-2,3,5-trihydroxy-cyclohexyloxy]-tetrahydro-pyran-2-ylmethyl ester
• CAS: 198469-35-1
• 化学式: C₂₉H₄₆O₁₅
• 分子量: 634.675
• InChiKey: DXXVOAGOWHPBED-GJJYLWCLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.32
• 重原子数：
  44.0
• 可旋转键数：
  9.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  210.65
• 氢给体数：
  3.0
• 氢受体数：
  15.0

反应信息

• 作为反应物：
  描述：

  2,2-Dimethyl-propionic acid (2R,3S,4S,5R,6R)-3,4,5-triacetoxy-6-[(1R,2R,3R,5S)-5-(2,2-dimethyl-propionyloxymethyl)-2,3,5-trihydroxy-cyclohexyloxy]-tetrahydro-pyran-2-ylmethyl ester 在 sodium methylate 、 silver trifluoromethanesulfonate 、 二正丁基氧化锡 、 1,1,3,3-四甲基脲 作用下， 以 甲醇 为溶剂， 反应 37.0h， 生成
  参考文献：
  名称：

  Design and synthesis of sialyl Lex mimetics based on carbocyclic scaffolds derived from (−) quinic acid

  摘要：

  The synthesis of sialyl Lewis(x) mimetic anologs in which the D-glucosamine, D-galactose, and sialic acid residues are replaced individually with appropriate glycomimetics is described. A computational model for predicting bioactive conformations was tested. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)10077-4
• 作为产物：
  描述：

  2,2-Dimethyl-propionic acid (3aR,5R,7R,7aS)-5,7-dihydroxy-2,2-dimethyl-hexahydro-benzo[1,3]dioxol-5-ylmethyl ester 在 silver trifluoromethanesulfonate 、 溶剂黄146 、 1,1,3,3-四甲基脲 作用下， 反应 6.0h， 生成 2,2-Dimethyl-propionic acid (2R,3S,4S,5R,6R)-3,4,5-triacetoxy-6-[(1R,2R,3R,5S)-5-(2,2-dimethyl-propionyloxymethyl)-2,3,5-trihydroxy-cyclohexyloxy]-tetrahydro-pyran-2-ylmethyl ester
  参考文献：
  名称：

  Design and synthesis of sialyl Lex mimetics based on carbocyclic scaffolds derived from (−) quinic acid

  摘要：

  The synthesis of sialyl Lewis(x) mimetic anologs in which the D-glucosamine, D-galactose, and sialic acid residues are replaced individually with appropriate glycomimetics is described. A computational model for predicting bioactive conformations was tested. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)10077-4