4-[(2R,4aR,5R,6R,7aS)-6-hydroxy-5-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]butanoic acid

Base Information

• Chemical Name: 4-[(2R,4aR,5R,6R,7aS)-6-hydroxy-5-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]butanoic acid
• CAS No.: 72657-07-9
• Molecular Formula: C22H30 O6
• Molecular Weight: 390.47
• Pharos Ligand ID: JH9K8GVHL1YJ
• ChEMBL ID: CHEMBL3982726
• Mol file: 72657-07-9.mol

Synonyms:(5alpha)-5,9-epoxy-16-phenoxy PGF(1);5 alpha, 9-epoxy-PGF1;5 alpha, 9-epoxy-prostaglandin F1;5,9-E-16-P-PGF1;5,9-epoxy-16-phenoxy-PGF1;5,9-epoxy-16-phenoxy-prostaglandin F1;5,9-epoxy-16-phenoxy-prostaglandin F1, (2S-(2alpha,4aalpha,5alpha(1E,3S*),6beta,7aalpha))-isomer

Chemical Property of 4-[(2R,4aR,5R,6R,7aS)-6-hydroxy-5-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]butanoic acid

Chemical Property:

• Vapor Pressure: 1.64E-15mmHg at 25°C
• Boiling Point: 605.4°C at 760 mmHg
• Flash Point: 209.1°C
• PSA: 96.22000
• Density: 1.249g/cm³
• LogP: 2.78200
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 390.20423867
• Heavy Atom Count: 28
• Complexity: 515

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC2C(CC(C2C=CC(COC3=CC=CC=C3)O)O)OC1CCCC(=O)O
• Isomeric SMILES: C1C[C@H]2[C@H](C[C@H]([C@@H]2/C=C/[C@H](COC3=CC=CC=C3)O)O)O[C@@H]1CCCC(=O)O