methyl 8-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)-8-oxooctanoate | 1402994-11-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: methyl 8-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)-8-oxooctanoate
• 英文别名: Methyl 8-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-8-oxooctanoate
• CAS: 1402994-11-9
• 化学式: C₁₅H₂₀O₆
• 分子量: 296.32
• InChiKey: KWEGSAZWFTUNNI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  21
• 可旋转键数：
  9
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  89.9
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  methyl 8-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)-8-oxooctanoate 在 草酰氯 、 lithium hydroxide 作用下， 以 四氢呋喃 、 水 、 甲苯 为溶剂， 反应 15.0h， 生成
  参考文献：
  名称：

  Novel Hybrid-Type Antimicrobial Agents Targeting the Switch Region of Bacterial RNA Polymerase

  摘要：

  The bacterial RNA polymerase (RNAP) is an ideal target for the development of antimicrobial agents against drug-resistant bacteria. Especially, the switch region within RNAP has been considered as an attractive binding site for drug discovery. Here, we designed and synthesized a series of novel hybrid-type inhibitors of bacterial RNAP. The antimicrobial activities were evaluated using a paper disk diffusion assay, and selected derivatives were tested to determine their MIC values. The hybrid-type antimicrobial agent 29 showed inhibitory activity against Escherichia coli RNAP. The molecular docking study suggested that the RNAP switch region would be the binding site of 29.

  DOI：

  10.1021/ml300350p
• 作为产物：
  描述：

  4-羟基-6-甲基-2-吡喃酮 、 甲基8-氯-8-氧代辛酸 生成 methyl 8-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)-8-oxooctanoate
  参考文献：
  名称：

  COOK, LUISA;TERNAI, BELA, BIOL. CHEM. HOPPE-SEYLER, 369,(1988) N 7, C. 627-631

  摘要：

  DOI：