3-[4-Hydroxy-5-(2-isopropyl-phenylsulfanyl)-6-oxo-6H-pyran-2-yl]-benzoic acid ethyl ester | 178875-59-7

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 3-[4-Hydroxy-5-(2-isopropyl-phenylsulfanyl)-6-oxo-6H-pyran-2-yl]-benzoic acid ethyl ester
• 英文别名: ethyl 3-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]benzoate
• CAS: 178875-59-7
• 化学式: C₂₃H₂₂O₅S
• 分子量: 410.491
• InChiKey: WLIOPFHPKLKOSK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  29
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  98.1
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  3-[4-Hydroxy-5-(2-isopropyl-phenylsulfanyl)-6-oxo-6H-pyran-2-yl]-benzoic acid ethyl ester 在 sodium hydroxide 作用下， 以100%的产率得到3-[4-Hydroxy-5-(2-isopropyl-phenylsulfanyl)-6-oxo-6H-pyran-2-yl]-benzoic acid
  参考文献：
  名称：

  A topliss tree analysis of the HIV-protease inhibitory activity of 6-phenyl-4-hydroxy-pyran-2-ones

  摘要：

  In a study of 4-hydroxy-pyran-2-ones as possible inhibitors of HIV protease, a series of compounds were synthesized following the Topliss operational scheme for substitution on a phenyl group at the 6 position of the pyrone. In addition, a number of compounds with polar substituents were made. (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/0960-894x(96)00180-1
• 作为产物：
  描述：

  2-异丙基苯硫酚 以 neat (no solvent) 为溶剂， 生成 3-[4-Hydroxy-5-(2-isopropyl-phenylsulfanyl)-6-oxo-6H-pyran-2-yl]-benzoic acid ethyl ester
  参考文献：
  名称：

  A topliss tree analysis of the HIV-protease inhibitory activity of 6-phenyl-4-hydroxy-pyran-2-ones

  摘要：

  In a study of 4-hydroxy-pyran-2-ones as possible inhibitors of HIV protease, a series of compounds were synthesized following the Topliss operational scheme for substitution on a phenyl group at the 6 position of the pyrone. In addition, a number of compounds with polar substituents were made. (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/0960-894x(96)00180-1

文献信息

• A topliss tree analysis of the HIV-protease inhibitory activity of 6-phenyl-4-hydroxy-pyran-2-ones
  作者：Bruce A. Steinbaugh、Harriet W. Hamilton、J.V.N. Vara Prasad、Kimberly S. Para、Peter J. Tummino、Donna Ferguson、Elizabeth A. Lunney、C. John Blankley

  DOI：10.1016/0960-894x(96)00180-1

  日期：1996.5

  In a study of 4-hydroxy-pyran-2-ones as possible inhibitors of HIV protease, a series of compounds were synthesized following the Topliss operational scheme for substitution on a phenyl group at the 6 position of the pyrone. In addition, a number of compounds with polar substituents were made. (C) 1996 Elsevier Science Ltd