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llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
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Citric Acid → (3aR,4R,5R,6aS)-2-oxo-4-((E)-3-oxo-4-phenoxybut-1-en-1-yl)hexahydro-2H-cyclopenta[b]furan-5-yl benzoate

HRID 561729
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HRID 561729 반응식
[C:1]([O:9][C@@H:10]1[CH2:18][C@@H:13]2[O:14][C:15](=[O:17])[CH2:16][C@@H:12]2[C@H:11]1[CH:19]=O)(=[O:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[Cl-].[Li+].[O:23]=[C:24]([CH2:32][O:33][C:34]1[CH:39]=[CH:38][CH:37]=[CH:36][CH:35]=1)[CH2:25]P(=O)(OC)OC.C(N(CC)CC)C.C(O)(=O)CC(CC(O)=O)(C(O)=O)O>ClCCl.O1CCCC1>[C:1]([O:9][C@@H:10]1[CH2:18][C@@H:13]2[O:14][C:15](=[O:17])[CH2:16][C@@H:12]2[C@H:11]1/[CH:19]=[CH:25]/[C:24](=[O:23])[CH2:32][O:33][C:34]1[CH:39]=[CH:38][CH:37]=[CH:36][CH:35]=1)(=[O:8])[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1
참가 물질반응 조건실험 절차후처리출처 및 근거반응 노트

참가 물질

8

반응물 5

HCID 311Citric AcidHCID 8471TriethylamineHCID 433294Lithium ChlorideHCID 580104Dimethyl 2-oxo-3-phenoxypropylphosphonateHCID 11000244(3aR,4R,5R,6aS)-4-formyl-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate

생성물 1

HCID 12767308
(3aR,4R,5R,6aS)-2-oxo-4-((E)-3-oxo-4-phenoxybut-1-en-1-yl)hexahydro-2H-cyclopenta[b]furan-5-yl benzoate
수율 50.6%

시약·촉매·용매 2

HCID 6344Dichloromethane용매HCID 8028Tetrahydrofuran용매

반응 조건

온도
-20 °C

실험 절차

A 4-L reactor equipped with a mechanical stirrer, under nitrogen, was charged with (3aR,4R,5R,6aS)-4-formyl-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate (Cayman Chemical Catalog #70030, 99.2 g, 0.362 mol) in dichloromethane and lithium chloride (16.7 g, 0.398 mol) dissolved in tetrahydrofuran. Dimethyl 2-oxo-3-phenoxypropylphosphonate (102.7 g, 0.398 mol) is added neat and rinsed with dichloromethane (50 mL). Some lithium chloride precipitated from solution when the THF and DCM solutions were mixed. The mixture was stirred under nitrogen and cooled to −20° C. After adding the phosphonate and subsequent stirring and cooling, the precipitated lithium chloride dissolved. After stirring for 2.5 hours, triethylamine (40.2 g, 0.398 mol) was added neat via addition funnel and the temperature was held at −5° C. and stirred at this temperature for 19 hours. The temperature was adjusted to 0° C. and treated with 5% aqueous citric acid and the layers were separated. The organic layer was dried over magnesium sulfate and filtered. The crude product was purified on silica gel, eluted with ethyl acetate-hexanes (1:1). The desired product precipitated from the product-rich fractions as a white fluffy solid. After further purification of mixed fractions, all the purified product crystallized from MTBE to afford the title intermediate (74.4 g, 50.6%) as a white solid.

후처리

  1. customA 4-L reactor equipped with a mechanical stirrer, under nitrogen
  2. washrinsed with dichloromethane (50 mL)
  3. customSome lithium chloride precipitated from solution when the THF and DCM solutions
  4. additionwere mixed
  5. additionAfter adding the phosphonate
  6. stirringsubsequent stirring
  7. temperaturecooling
  8. dissolutionthe precipitated lithium chloride dissolved
  9. stirringAfter stirring for 2.5 hours
  10. customwas held at −5° C.
  11. stirringstirred at this temperature for 19 hours
  12. customwas adjusted to 0° C.
  13. customthe layers were separated
  14. dry with materialThe organic layer was dried over magnesium sulfate
  15. filtrationfiltered
  16. customThe crude product was purified on silica gel
  17. washeluted with ethyl acetate-hexanes (1:1)
  18. customThe desired product precipitated from the product-rich fractions as a white fluffy solid
  19. customAfter further purification of mixed fractions
  20. customall the purified product crystallized from MTBE

출처 및 근거

ORD 기록
ord-d39d6c262c9a41c7b7e9d480cba886e8
출처 데이터셋
uspto-grants-2011_11
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08063240B2

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