2-(4-Hydroxy-4-methyl-6-oxooxan-2-yl)ethyl 4-methylbenzenesulfonate | 876370-72-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-(4-Hydroxy-4-methyl-6-oxooxan-2-yl)ethyl 4-methylbenzenesulfonate
• 英文别名: 2-(4-hydroxy-4-methyl-6-oxooxan-2-yl)ethyl 4-methylbenzenesulfonate
• CAS: 876370-72-8
• 化学式: C₁₅H₂₀O₆S
• 分子量: 328.386
• InChiKey: MWEKDGDIRGLRTO-UHFFFAOYSA-N

物化性质

• 沸点：
  530.5±35.0 °C(Predicted)
• 密度：
  1.283±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  22
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  98.3
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2-(4-Hydroxy-4-methyl-6-oxooxan-2-yl)ethyl 4-methylbenzenesulfonate 在 tris(tetra-n-butylammonium) hydrogen pyrophosphate 作用下， 以 乙腈 为溶剂， 反应 2.0h， 生成 2-(4-Hydroxy-4-methyl-6-oxooxan-2-yl)ethyl phosphono hydrogen phosphate
  参考文献：
  名称：

  Bifunctional Inhibitors of Mevalonate Kinase and Mevalonate 5-Diphosphate Decarboxylase

  摘要：

  A bifunctional inhibitor of mevalonate kinase and mevalonate 5-diphosphate decarboxylase was synthesized. Both enzymes are in the cholesterol biosynthetic pathway and play an important role in regulating cholesterol biosynthesis. The molecule may become a useful lead compound for further development for treating cardiovascular disease and cancer. This study provides a novel example of a single inhibitor blocking two sequential steps simultaneously in the cholesterol biosynthetic pathway.

  DOI：

  10.1021/ol052573s
• 作为产物：
  描述：

  methyl 3-hydroxy-3-methyl-5,7-bis(tetrahydropyranyloxy)heptanoate 在 吡啶 、 对甲苯磺酸 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 为溶剂， 生成 2-(4-Hydroxy-4-methyl-6-oxooxan-2-yl)ethyl 4-methylbenzenesulfonate
  参考文献：
  名称：

  Bifunctional Inhibitors of Mevalonate Kinase and Mevalonate 5-Diphosphate Decarboxylase

  摘要：

  A bifunctional inhibitor of mevalonate kinase and mevalonate 5-diphosphate decarboxylase was synthesized. Both enzymes are in the cholesterol biosynthetic pathway and play an important role in regulating cholesterol biosynthesis. The molecule may become a useful lead compound for further development for treating cardiovascular disease and cancer. This study provides a novel example of a single inhibitor blocking two sequential steps simultaneously in the cholesterol biosynthetic pathway.

  DOI：

  10.1021/ol052573s

文献信息

• Bifunctional Inhibitors of Mevalonate Kinase and Mevalonate 5-Diphosphate Decarboxylase
  作者：Yongge Qiu、Ding Li

  DOI：10.1021/ol052573s

  日期：2006.3.1

  A bifunctional inhibitor of mevalonate kinase and mevalonate 5-diphosphate decarboxylase was synthesized. Both enzymes are in the cholesterol biosynthetic pathway and play an important role in regulating cholesterol biosynthesis. The molecule may become a useful lead compound for further development for treating cardiovascular disease and cancer. This study provides a novel example of a single inhibitor blocking two sequential steps simultaneously in the cholesterol biosynthetic pathway.