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Water → HCID 57707196、化合物

HRID 1662483
ノート
印刷プレビュー

反応式

HRID 1662483 の反応式
[F:1][C:2]([F:19])([F:18])[CH2:3][CH2:4][C@@H:5]([C:11]1[CH:16]=[CH:15][CH:14]=[C:13]([OH:17])[CH:12]=1)[CH2:6][C:7]([O:9][CH3:10])=[O:8].[OH:20][C:21]1[CH:22]=[C:23](B(O)O)[CH:24]=[CH:25][CH:26]=1.O1CCOCC1.O.[F:37][C:38]([F:49])([F:48])[CH2:39][CH2:40]/[CH:41]=[CH:42]/[C:43]([O:45][CH2:46][CH3:47])=[O:44]>CCOC(C)=O>[F:1][C:2]([F:18])([F:19])[CH2:3][CH2:4][C@@H:5]([C:11]1[CH:16]=[CH:15][CH:14]=[C:13]([OH:17])[CH:12]=1)[CH2:6][C:7]([O:9][CH2:10][CH3:21])=[O:8].[F:37][C:38]([F:48])([F:49])[CH2:39][CH2:40][C@H:41]([C:23]1[CH:24]=[CH:25][CH:26]=[C:21]([OH:20])[CH:22]=1)[CH2:42][C:43]([O:45][CH2:46][CH3:47])=[O:44]
参加物反応条件実験手順後処理出典と根拠反応ノート

参加物

8

反応物 5

HCID 962WaterHCID 312751,4-DioxaneHCID 2734359(3-hydroxyphenyl)boronic AcidHCID 21666955HCID 21666955、化合物HCID 67429232HCID 67429232、化合物2 回

生成物 2

HCID 57707196HCID 57707196、化合物HCID 57707199
HCID 57707199、化合物

試薬・触媒・溶媒 1

HCID 8857Ethyl Acetate溶媒

反応条件

温度
45 °C

実験手順

Methyl (3R)-6,6,6-trifluoro-3-(3-hydroxyphenyl)hexanoate or methyl (3S)-6,6,6-trifluoro-3-(3-hydroxyphenyl)hexanoate (68). A mixture of 3-hydroxyphenylboronic acid (available from Aldrich) (1.8 g, 13 mmol) and hydroxy[(S)-BINAP]-rhodium(I) dimer (0.19 g, 0.13 mmol) in 1,4-dioxane (10 mL, 2.5 mmol) was sparged with N2. To the mixture were added water (1.0 mL, 2.5 mmol) and (E)-ethyl 6,6,6-trifluorohex-2-enoate 68.B (0.56 mL, 2.5 mmol). The resulting red-brown solution was warmed to 45° C. and stirred for 3 hours (sealed vial). The mixture was cooled to room temperature, diluted with EtOAc, washed with saturated aqueous NaHCO3 and brine, dried (MgSO4), and concentrated. The residue was purified by silica gel flash chromatography (0-25% EtOAc/hexane) to afford (R)-ethyl 6,6,6-trifluoro-3-(3-hydroxyphenyl)hexanoate and (S)-ethyl 6,6,6-trifluoro-3-(3-hydroxyphenyl)hexanoate 68 as a pale yellow oil (84% e.e.). The enantiomerically enriched mixture was further purified by chiral HPLC (Chiralcel OD, 3% i-PrOH/hexane, 220 nm) to afford 68 as a colorless oil (0.65 g, >99% e.e.). The R enantiomer is believed to be the major product used in the following steps.

後処理

  1. customwas sparged with N2
  2. custom(sealed vial)
  3. temperatureThe mixture was cooled to room temperature
  4. washwashed with saturated aqueous NaHCO3 and brine
  5. dry with materialdried (MgSO4)
  6. concentrationconcentrated
  7. customThe residue was purified by silica gel flash chromatography (0-25% EtOAc/hexane)

出典と根拠

ORDレコード
ord-d3739f43974842bfa837c229d14fbbb1
出典データセット
uspto-grants-2011_10
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US08030354B2

反応ノート

読み込み中…

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