4-(Hydroxymethyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl [1,1'-biphenyl]-4-carboxylate
Basic information
- CAS
39265-57-1- Standard SMILES
O=C1C[C@H]2[C@H](CO)[C@@H](OC(=O)c3ccc(-c4ccccc4)cc3)C[C@H]2O1- InChIKey
SZJVIFMPKWMGSX-OKYOBFRVSA-N- Molecular formula
- C21H20O5
- Average molar mass
- 352.4 g/mol
- Monoisotopic mass
- 352.13107373
Names & identifiers
- Preferred name
- 4-(Hydroxymethyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl [1,1'-biphenyl]-4-carboxylate
- IUPAC
- [(3aS,4R,5S,6aR)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
- English name
- (+)-Corey lactone, 4-phenylbenzoate alcohol
- Molecular formula
- C21H20O5
- Molecular weight
- 352.38
Names & synonyms
39265-57-1(+)-Corey lactone, 4-phenylbenzoate alcohol(3aS,4R,5S,6aR)-4-(Hydroxymethyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl [1,1'-biphenyl]-4-carboxylaterel-(3aS,4R,5S,6aR)-4-(Hydroxymethyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl [1,1'-biphenyl]-4-carboxylate4-(Hydroxymethyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl [1,1'-biphenyl]-4-carboxylate54382-73-9MLS000859016[(3aS,4R,5S,6aR)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate63427-55-4MFCD00274286NSC-152529SMR000459195
Show more names
Empagliflozin Impurity 199(+) COREY LACTONE 4-PHENYLBENZOATE ALCOHOL(3aS,4R,5S,6aR)-Hexahydro-4-hydroxymethyl-5-(4-phenylbenzyloxy)cyclopenta[b]furan-2-one(3aS,4R,5S,6aR)-(+)-Hexahydro-4-(hydroxymethyl)-5-(4-phenylbenzoyloxy)cyclopenta[b]-furan-2-one(3aS,4R,5S,6aR)-Hexahydro-4-(hydroxymethyl)-2-oxo-2H-cyclopenta[b]furan-5-yl Ester [1,1-Biphenyl]-44-(Hydroxymethyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl (3aS,4R,5S,6aR)-[1,1’-Biphenyl]-4-carboxylate
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 72.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 518
Physicochemical properties
- Melting point
- 134 · 134-136 °C(lit.)
- Boiling point
- 584.833 · 584.833±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.32 · 1.32
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 14.787 · 14.787±0.10(predicted)
- form
- Solid
- color
- White to Off-White
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
Chemistry & industry
Applications
Uses(3aS,4R,5S,6aR)-Hexahydro-4-(hydroxymethyl)-2-oxo-2H-cyclopenta[b]furan-5-yl Ester [1,1''-Biphenyl]-4-carboxylic Acid is a corey lactone derivative and a key intermediate in the synthesis of prostaglandins.
Uses(3aS,4R,5S,6aR)-Hexahydro-4-(hydroxymethyl)-2-oxo-2H-cyclopenta[b]furan-5-yl Ester [1,1'-Biphenyl]-4-carboxylic Acid is a corey lactone derivative and a key intermediate in the synthesis of prostaglan dins.
Related reactions
0 records
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Compound notes
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