(S)-2,6-Bis-benzyloxycarbonylamino-hexanoic acid 2-hydroxymethyl-2,5,7,8-tetramethyl-chroman-6-yl ester | 215597-29-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (S)-2,6-Bis-benzyloxycarbonylamino-hexanoic acid 2-hydroxymethyl-2,5,7,8-tetramethyl-chroman-6-yl ester
• CAS: 215597-29-8
• 化学式: C₃₆H₄₄N₂O₈
• 分子量: 632.754
• InChiKey: NBIVJSMCRRDLJQ-GYSVSWRBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.98
• 重原子数：
  46.0
• 可旋转键数：
  13.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  132.42
• 氢给体数：
  3.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  (S)-2,6-Bis-benzyloxycarbonylamino-hexanoic acid 2-hydroxymethyl-2,5,7,8-tetramethyl-chroman-6-yl ester 在 palladium on activated charcoal 氢气 作用下， 以 乙醇 为溶剂， 生成 [2-(hydroxymethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] (2S)-2,6-diaminohexanoate
  参考文献：
  名称：

  Design and synthesis of analogs of vitamin E: Antiproliferative activity against human breast adenocarcinoma cells

  摘要：

  Analogs of alpha-tocopherol (vitamin E; compounds 3-9) have been synthesized and tested for their antiproliferative activity using the human breast cancer cell line, MCF7. Compounds 6-9 were synthesized from a common synthon, rac-Trolox (14) and are soluble/miscible at physiological pH. Compounds 4, 8, and 9 were found to have antiproliferative activity at micromolar concentrations. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00438-7
• 作为产物：
  描述：

  ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene-2-carboxylate 在 4-二甲氨基吡啶 、 lithium aluminium tetrahydride 、 N,N'-二环己基碳二亚胺 作用下， 以 乙醚 、 二氯甲烷 为溶剂， 生成 (S)-2,6-Bis-benzyloxycarbonylamino-hexanoic acid 2-hydroxymethyl-2,5,7,8-tetramethyl-chroman-6-yl ester
  参考文献：
  名称：

  Design and synthesis of analogs of vitamin E: Antiproliferative activity against human breast adenocarcinoma cells

  摘要：

  Analogs of alpha-tocopherol (vitamin E; compounds 3-9) have been synthesized and tested for their antiproliferative activity using the human breast cancer cell line, MCF7. Compounds 6-9 were synthesized from a common synthon, rac-Trolox (14) and are soluble/miscible at physiological pH. Compounds 4, 8, and 9 were found to have antiproliferative activity at micromolar concentrations. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00438-7