2-Hydroxy-5-[4-hydroxy-5-(2-isopropyl-phenylsulfanyl)-6-oxo-6H-pyran-2-yl]-benzoic acid methyl ester | 178875-63-3

• 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-Hydroxy-5-[4-hydroxy-5-(2-isopropyl-phenylsulfanyl)-6-oxo-6H-pyran-2-yl]-benzoic acid methyl ester
• 英文别名: methyl 2-hydroxy-5-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]benzoate
• CAS: 178875-63-3
• 化学式: C₂₂H₂₀O₆S
• 分子量: 412.463
• InChiKey: VPIBAVZOWBKFRT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  29
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  118
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  2-Hydroxy-5-[4-hydroxy-5-(2-isopropyl-phenylsulfanyl)-6-oxo-6H-pyran-2-yl]-benzoic acid methyl ester 在 sodium hydroxide 作用下， 以45%的产率得到2-Hydroxy-5-[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 在 sodium hydroxide 作用下， 以 neat (no solvent) 为溶剂， 生成 2-Hydroxy-5-[4-hydroxy-5-(2-isopropyl-phenylsulfanyl)-6-oxo-6H-pyran-2-yl]-benzoic acid methyl 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