3-[(E)-[(3aR,4S,5S,6aR)-4-[(E,3R)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]methyl]benzoic acid

Base Information

• Chemical Name: 3-[(E)-[(3aR,4S,5S,6aR)-4-[(E,3R)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]methyl]benzoic acid
• CAS No.: 89955-40-8
• Molecular Formula: C₂₅H₃₂O₄
• Molecular Weight: 396.527
• Mol file: 89955-40-8.mol

Synonyms:CG 4305;CG-4305;naxaprostene;naxaprostene, (3aS-(2E,3aalpha,4alpha(1E,3R*),5beta,6aalpha))-isomer

Chemical Property of 3-[(E)-[(3aR,4S,5S,6aR)-4-[(E,3R)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]methyl]benzoic acid

Chemical Property:

• Vapor Pressure: 4.53E-15mmHg at 25°C
• Boiling Point: 596.4°C at 760 mmHg
• Flash Point: 328.5°C
• PSA: 77.76000
• Density: 1.262g/cm³
• LogP: 4.67260
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 396.23005950
• Heavy Atom Count: 29
• Complexity: 633

Purity/Quality:

99% ^*data from raw suppliers

CG 4305 ≥95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(CC1)C(C=CC2C(CC3C2CC(=CC4=CC(=CC=C4)C(=O)O)C3)O)O
• Isomeric SMILES: C1CCC(CC1)[C@H](/C=C/[C@@H]2[C@H](C[C@@H]3[C@H]2C/C(=C/C4=CC(=CC=C4)C(=O)O)/C3)O)O

Technology Process of 3-[(E)-[(3aR,4S,5S,6aR)-4-[(E,3R)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]methyl]benzoic acid

There total 3 articles about 3-[(E)-[(3aR,4S,5S,6aR)-4-[(E,3R)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]methyl]benzoic acid 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:

3-[(3aS,4R,5R,6aS)-4-((E)-(S)-3-Cyclohexyl-3-hydroxy-propenyl)-5-hydroxy-hexahydro-pentalen-(2E)-ylidenemethyl]-benzoic acid methyl ester → <(5E, 13E, 9α, 11α, 15S)-2,3,4-trinor-1,5-inter-m-phenylene-6,9-methylene-11,15-dihydroxy-15-cyclohexyl-16,17,18,19,20-pentanor>-prosta-5,13-dienoic acid (87269-59-8,89955-40-8)

Guidance literature:

With potassium hydroxide; In methanol; for 20h; Ambient temperature;

Reference yield:

(3aS,4R,5R,6aR)-4-((E)-(S)-3-Cyclohexyl-3-hydroxy-propenyl)-5-hydroxy-hexahydro-pentalen-2-one → <(5E, 13E, 9α, 11α, 15S)-2,3,4-trinor-1,5-inter-m-phenylene-6,9-methylene-11,15-dihydroxy-15-cyclohexyl-16,17,18,19,20-pentanor>-prosta-5,13-dienoic acid (87269-59-8,89955-40-8)

Guidance literature:

Multi-step reaction with 2 steps

1: (Me₃Si)2NNa / toluene / 1.) 24 h, room temp., 2.) 4 days, 50 deg C

2: 1 N KOH / methanol / 20 h / Ambient temperature

With potassium hydroxide; sodium hexamethyldisilazane; In methanol; toluene;

Reference yield:

m-carboxyphenyl-methyl-triphenylphosphonium bromide → <(5E, 13E, 9α, 11α, 15S)-2,3,4-trinor-1,5-inter-m-phenylene-6,9-methylene-11,15-dihydroxy-15-cyclohexyl-16,17,18,19,20-pentanor>-prosta-5,13-dienoic acid (87269-59-8,89955-40-8)

Guidance literature:

Multi-step reaction with 2 steps

1: (Me₃Si)2NNa / toluene / 1.) 24 h, room temp., 2.) 4 days, 50 deg C

2: 1 N KOH / methanol / 20 h / Ambient temperature

With potassium hydroxide; sodium hexamethyldisilazane; In methanol; toluene;

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