Basic information
- CAS
133774-80-8- Standard SMILES
O=C(/C=C/OC(=O)[C@@H]1CCC(C2=CC3=CCOC3=C2)(c2ccccc2)C(=O)C1)CCc1cccnc1- InChIKey
CJEUZKFPHFOWDE-HSDMXSSFSA-N- Molecular formula
- C30H27NO5
- Average molar mass
- 481.5 g/mol
- Monoisotopic mass
- 481.18892296
Overview
structure given in first source; intermediate in prostaglandins synthesis
Names & identifiers
- Preferred name
- 3A,4,5,6a-Hexahydro-2-oxo-4-(3-oxo-5-(3-pyridyl)-1-pentenyl)-2H-cyclopenta(b)furan-5-yl(1,1'-biphenyl)-4-carboxylate
- IUPAC
- [(E)-3-oxo-5-pyridin-3-ylpent-1-enyl] (1R)-4-(2H-cyclopenta[b]furan-5-yl)-3-oxo-4-phenylcyclohexane-1-carboxylate
- English name
- 3A,4,5,6a-hexahydro-2-oxo-4-(3-oxo-5-(3-pyridyl)-1-pentenyl)-2H-cyclopenta(b)furan-5-yl(1,1'-biphenyl)-4-carboxylate
- Molecular formula
- C30H29NO5
- Molecular weight
- 483.55
Names & synonyms
Hexahydro-oxolactone133774-80-83A,4,5,6a-Hexahydro-2-oxo-4-(3-oxo-5-(3-pyridyl)-1-pentenyl)-2H-cyclopenta(b)furan-5-yl(1,1'-biphenyl)-4-carboxylate3Aalpha,4alpha(E),5beta,6aalpha-Hexahydro-2-oxo-4-(3-oxo-5-(3-pyridyl)-1-pentenyl)-2H-cyclopenta(b)furan-5-yl(1,1'-biphenyl)-4-carboxylateRefChem:95548[1,1'-Biphenyl]-4-carboxylic acid, hexahydro-4-[3-hydroxy-5-(3-pyridinyl)-1-pentenyl]-2-oxo-2H-cyclopenta[b]furan-5-yl ester, [3aR-[3aα,4α(1E,3R*),5β,6aα]]- (9CI)
Database identifiers
- CAS
133774-80-8- PubChem CID
- 6439366
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 82.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 999
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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