Acetic acid (2S,3R,4S,5R,6R)-3-acetoxy-6-acetoxymethyl-2-(3-mercaptomethyl-benzylsulfanyl)-5-((2S,3R,4S,5S,6R)-3,4,5-triacetoxy-6-acetoxymethyl-tetrahydro-pyran-2-yloxy)-tetrahydro-pyran-4-yl ester | 211676-81-2

• 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: Acetic acid (2S,3R,4S,5R,6R)-3-acetoxy-6-acetoxymethyl-2-(3-mercaptomethyl-benzylsulfanyl)-5-((2S,3R,4S,5S,6R)-3,4,5-triacetoxy-6-acetoxymethyl-tetrahydro-pyran-2-yloxy)-tetrahydro-pyran-4-yl ester
• CAS: 211676-81-2
• 化学式: C₃₄H₄₄O₁₇S₂
• 分子量: 788.845
• InChiKey: IJVUAYKUDUIAMT-MEVVGGRJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.97
• 重原子数：
  53.0
• 可旋转键数：
  15.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  211.79
• 氢给体数：
  1.0
• 氢受体数：
  19.0

反应信息

• 作为反应物：
  描述：

  Acetic acid (2S,3R,4S,5R,6R)-3-acetoxy-6-acetoxymethyl-2-(3-mercaptomethyl-benzylsulfanyl)-5-((2S,3R,4S,5S,6R)-3,4,5-triacetoxy-6-acetoxymethyl-tetrahydro-pyran-2-yloxy)-tetrahydro-pyran-4-yl ester 在 三氟化硼乙醚 、 sodium methylate 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 7.0h， 生成
  参考文献：
  名称：

  Synthesis of some divalent O- and S-glycosides of galabiose and globotriose

  摘要：

  Derivatives of galabiose (alpha-D-Galp-(1-->4)-D-Galp) and globotriose (alpha-D-Galp-(1-->4)-beta-D-Galp(1-->4)-D-Glcp) were coupled to various 1,2- and 1,3-dihydroxymethyl- and dimercaptomethylbenzenes to give the corresponding divalent glycosides, potentially useful as inhibitors of bacterial adhesion. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0008-6215(98)00021-4
• 作为产物：
  描述：

  1,3-苯二甲硫醇 、 1',2',3',6',2,3,4,6-octa-O-acetyl-β-D-lactose 在 三氟化硼乙醚 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 以79%的产率得到Acetic acid (2S,3R,4S,5R,6R)-3-acetoxy-6-acetoxymethyl-2-(3-mercaptomethyl-benzylsulfanyl)-5-((2S,3R,4S,5S,6R)-3,4,5-triacetoxy-6-acetoxymethyl-tetrahydro-pyran-2-yloxy)-tetrahydro-pyran-4-yl ester
  参考文献：
  名称：

  Synthesis of some divalent O- and S-glycosides of galabiose and globotriose

  摘要：

  Derivatives of galabiose (alpha-D-Galp-(1-->4)-D-Galp) and globotriose (alpha-D-Galp-(1-->4)-beta-D-Galp(1-->4)-D-Glcp) were coupled to various 1,2- and 1,3-dihydroxymethyl- and dimercaptomethylbenzenes to give the corresponding divalent glycosides, potentially useful as inhibitors of bacterial adhesion. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0008-6215(98)00021-4