methyl (5E)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate

Base Information

• Chemical Name: methyl (5E)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
• CAS No.: 61799-74-4
• Molecular Formula: C₂₁H₃₄O₅
• Molecular Weight: 366.498
• European Community (EC) Number: 636-383-1

Synonyms:PGI2 methyl ester;prostaglandin I2 methyl ester

Chemical Property of methyl (5E)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate

Chemical Property:

• Vapor Pressure: 1.02E-11mmHg at 25°C
• Boiling Point: 491.4°C at 760 mmHg
• Flash Point: 163°C
• Density: 1.167g/cm³
• Storage Temp.: −20°C
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 11
• Exact Mass: 366.24062418
• Heavy Atom Count: 26
• Complexity: 499

Purity/Quality:

97% ^*data from raw suppliers

PROSTAGLANDINS-12-METHYL ESTER 97.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 20/21/22
• Safety Statements: 22-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)OC)O2)O)O
• Isomeric SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C\CCCC(=O)OC)/O2)O)O

Technology Process of methyl (5E)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate

There total 38 articles about methyl (5E)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 74.0%

11,15-O-bis(tert-butyldimethylsilyl)PGI2 methyl ester (78824-82-5) → PGI2 methyl ester (61799-74-4)

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran; at 15 ℃; for 15h;

DOI:10.1016/S0040-4039(00)86399-6

Reference yield: 68.0%

(+/-)-(5R)-mesyloxy-(6S)-prostaglandin I1 methyl ester (65844-23-7,80300-73-8,80300-74-9,91840-61-8,91840-62-9,91840-63-0) → (+/-)-prostaglandin I2 methyl ester (61799-74-4,63557-59-5,64812-61-9,70773-80-7,75419-26-0,75419-27-1,75419-28-2,75420-33-6,80300-75-0,80300-76-1)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene;

DOI:10.1039/c39810000922

Reference yield: 56.0%

(R)-5-[(2R,3aR,4R,5R,6aS)-5-Hydroxy-4-((E)-(R)-3-hydroxy-oct-1-enyl)-hexahydro-cyclopenta[b]furan-2-yl]-5-methanesulfonyloxy-pentanoic acid methyl ester (65844-23-7,80300-73-8,80300-74-9,91840-61-8,91840-62-9,91840-63-0) → (+/-)-15-epi-prostaglandin I2 methyl ester (61799-74-4,63557-59-5,64812-61-9,70773-80-7,75419-26-0,75419-27-1,75419-28-2,75420-33-6,80300-75-0,80300-76-1) + (E)-5-[(2S,3aS,4S,5S,6aR)-5-Hydroxy-4-((E)-(S)-3-hydroxy-oct-1-enyl)-hexahydro-cyclopenta[b]furan-2-yl]-pent-4-enoic acid methyl ester (64861-48-9,67529-24-2,67529-25-3,91840-64-1,91840-65-2,91840-66-3,91840-67-4)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; at 60 ℃; for 20h;

DOI:10.1039/P19840000675

upstream raw materials:

11,15-O-bis(tert-butyldimethylsilyl)PGI₂ methyl ester

5,6-didehydro-11,15-O-bis(tert-butyldimethylsilyl)PGF_2α methyl ester

(+/-)-(5S)-mesyloxy-(6R)-prostaglandin I₁ methyl ester

(+/-)-(5R)-mesyloxy-(6S)-prostaglandin I₁ methyl ester

Downstream raw materials:

Epoprostenol

6-keto-PGF_1α methyl ester

(5E)-5-phenylthio-PGI₂ methyl ester

7-phenylthio-PGI₂ methyl ester

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