(5Z)-5-[(3aR,4R,5S,6aR)-4-[(3S)-3-fluorooct-1-ynyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

Base Information

• Chemical Name: (5Z)-5-[(3aR,4R,5S,6aR)-4-[(3S)-3-fluorooct-1-ynyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
• CAS No.: 120593-19-3
• Molecular Formula: C21H31 F O3
• Molecular Weight: 350.47
• Mol file: 120593-19-3.mol

Synonyms:15-FDCC;15-fluoro-13,14-dehydrocarbacyclin;15-fluoro-13,14-dehydrocarbacyclin, (2E,3Aalpha,4alpha(R*),5beta,6Aalpha)-(+-)-isomer;15-fluoro-13,14-dehydrocarbacyclin, (2E,3Aalpha,4alpha(S*),5beta,6Aalpha)-(+-)-isomer;15-fluoro-13,14-dehydrocarbacyclin, (2Z,3Aalpha,4alpha(R*),5beta,6Aalpha)-(+-)-isomer;15-fluoro-13,14-dehydrocarbacycline;15-fluoro-13,14-didehydrocarbacyclin

Chemical Property of (5Z)-5-[(3aR,4R,5S,6aR)-4-[(3S)-3-fluorooct-1-ynyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

Chemical Property:

• Vapor Pressure: 1.22E-12mmHg at 25°C
• Boiling Point: 512.3°Cat760mmHg
• Flash Point: 263.6°C
• PSA: 57.53000
• Density: 1.12g/cm³
• LogP: 4.49650
• XLogP3: 4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 350.22572301
• Heavy Atom Count: 25
• Complexity: 542

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(C#CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)F
• Isomeric SMILES: CCCCC[C@@H](C#C[C@@H]1[C@H](C[C@@H]2[C@H]1C/C(=C\CCCC(=O)O)/C2)O)F