(1S,1''R)-2--1-(2,2-dimethyl-1,3-benzodioxin-6-yl)ethanol

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并二恶烷
• 英文名称: (1S,1''R)-2--1-(2,2-dimethyl-1,3-benzodioxin-6-yl)ethanol
• 英文别名: 1-tert-butyl-1-[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]-3-[(1R)-1-phenylethyl]urea
• 化学式: C₂₅H₃₄N₂O₄
• 分子量: 426.556
• InChiKey: BHBDEIPOGSTCIG-DYESRHJHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  31
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  71
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  沙丁胺醇 在 三氟化硼乙醚 作用下， 以 二氯甲烷 为溶剂， 反应 1.17h， 生成 (1S,1''R)-2--1-(2,2-dimethyl-1,3-benzodioxin-6-yl)ethanol
  参考文献：
  名称：

  Resolution of albuterol acetonide

  摘要：

  The (R)-enantiomer of albuterol has been isolated via resolution of albuterol acetonide with (2S,3S)-di-O-benzoyl- or (2S,3S)-di-O-toluoyltartaric acid. The absolute configuration of the resolved acetonide was assessed by H-1 NMR analysis of its (R)-Mosher's ester, and confirmed by an X-ray crystal structure determination of the (R)-phenylethylurea derivative of the (S)-enantiomer. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0957-4166(99)00209-8

文献信息

• Resolution of albuterol acetonide
  作者：Mino R. Caira、Roger Hunter、Luigi R. Nassimbeni、Anne T. Stevens

  DOI：10.1016/s0957-4166(99)00209-8

  日期：1999.6

  The (R)-enantiomer of albuterol has been isolated via resolution of albuterol acetonide with (2S,3S)-di-O-benzoyl- or (2S,3S)-di-O-toluoyltartaric acid. The absolute configuration of the resolved acetonide was assessed by H-1 NMR analysis of its (R)-Mosher's ester, and confirmed by an X-ray crystal structure determination of the (R)-phenylethylurea derivative of the (S)-enantiomer. (C) 1999 Elsevier Science Ltd. All rights reserved.