15-Fluoro-13,14-dehydrocarbacyclin
Basic information
- CAS
120593-19-3- Standard SMILES
CCCCC[C@H](F)C#C[C@H]1[C@@H]2C/C(=C\CCCC(=O)O)C[C@@H]2C[C@@H]1O- InChIKey
GQMSGYGPVGOYGH-AZDBJASXSA-N- Molecular formula
- C21H31FO3
- Average molar mass
- 350.5 g/mol
- Monoisotopic mass
- 350.22572301
Overview
structure given in first source; RN given refers to (2Z,3Aalpha,4alpha(S*),5beta,6Aalpha)-(+-)-isomer; RN for cpd without isomeric designation not available 11/89
Names & identifiers
- Preferred name
- 15-Fluoro-13,14-dehydrocarbacyclin
- IUPAC
- (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
- English name
- 15-fluoro-13,14-dehydrocarbacyclin
- Molecular formula
- C21H31FO3
- Molecular weight
- 350.47
Names & synonyms
15-Fdcc120593-19-315-Fluoro-13,14-dehydrocarbacycline15-Fluoro-13,14-dehydrocarbacyclin15-Fluoro-13,14-didehydrocarbacyclinRefChem:78780(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 acidPentanoic acid, 5-(4-(3-fluoro-1-octynyl)hexahydro-5-hydroxy-2(1H)-pentalenylidene)-, (2Z,3aalpha,4alpha(S*),5beta,6aalpha)-(+-)-Pentanoic acid, 5-[4-(3-fluoro-1-octynyl)hexahydro-5-hydroxy-2(1H)-pentalenylidene]-, [2Z,3aα,4α(S*),5β,6aα]- (9CI)
Database identifiers
- CAS
120593-19-3- PubChem CID
- 6439062
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 542
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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