2-(hydroxymethyl)-2,7,7-trimethyl-4-phenyl-2,3,4,6,7,8-hexahydro-5H-chromen-5-one-4-d | 84783-15-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: 2-(hydroxymethyl)-2,7,7-trimethyl-4-phenyl-2,3,4,6,7,8-hexahydro-5H-chromen-5-one-4-d
• CAS: 84783-15-3
• 化学式: C₁₉H₂₄O₃
• 分子量: 301.39
• InChiKey: IRGQDZASATVGIG-FCFVPJCTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.58
• 重原子数：
  22.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  46.53
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  2-(hydroxymethyl)-2,7,7-trimethyl-4-phenyl-2,3,4,6,7,8-hexahydro-5H-chromen-5-one-4-d 在 氘代甲醇 、 重水 作用下， 生成
  参考文献：
  名称：

  Electron impact mass spectrometry of 2-hydroxymethyl-3,4,5,6,7,8-hexahydro-2H-1-benzopyran-5-ones. The unusual presence of [MH3O]+ species in the fragmentation pattern of 4-phenyl derivatives

  摘要：

  AbstractThe mass spectrometric behaviour of some 2‐hydroxymethyl‐3,4,5,6,7,8‐hexahydro‐2H‐1‐benzopyran‐5‐ones is described and discussed with the aid of exact mass measurements, linked scans, labelling experiments and low electron energy measurements. The unusual presence of abundant [MH3O]+ species in the mass spectra of 4‐phenyl substituted compounds is discussed in detail and a mechanism is proposed.

  DOI：

  10.1002/oms.1210170909
• 作为产物：
  描述：

  苯甲醛-α-d1 在 氢化钾 作用下， 以 乙醇 、 二甲基亚砜 为溶剂， 反应 18.0h， 生成 2-(hydroxymethyl)-2,7,7-trimethyl-4-phenyl-2,3,4,6,7,8-hexahydro-5H-chromen-5-one-4-d
  参考文献：
  名称：

  Electron impact mass spectrometry of 2-hydroxymethyl-3,4,5,6,7,8-hexahydro-2H-1-benzopyran-5-ones. The unusual presence of [MH3O]+ species in the fragmentation pattern of 4-phenyl derivatives

  摘要：

  AbstractThe mass spectrometric behaviour of some 2‐hydroxymethyl‐3,4,5,6,7,8‐hexahydro‐2H‐1‐benzopyran‐5‐ones is described and discussed with the aid of exact mass measurements, linked scans, labelling experiments and low electron energy measurements. The unusual presence of abundant [MH3O]+ species in the mass spectra of 4‐phenyl substituted compounds is discussed in detail and a mechanism is proposed.

  DOI：

  10.1002/oms.1210170909