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Molecule
(3Ar,4R,5R,6As)-5-(Benzoyloxy)Hexahydro-2-Oxo-2H-Cyclopenta[B]Furan-4-Carboxaldehyde
CAS: 39746-01-5 · C15H14O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39746-01-5
- Molecular Formula
- C15H14O5
- Molecular Mass
- 274.27 g/mol
Identifiers
CAS Registry Number
39746-01-5
SMILES
O=C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccccc1
InChI Key
NDHMOBCVFGMXRK-FVCCEPFGSA-N
InChI
InChI=1S/C15H14O5/c16-8-11-10-6-14(17)19-12(10)7-13(11)20-15(18)9-4-2-1-3-5-9/h1-5,8,10-13H,6-7H2/t10-,11-,12+,13-/m1/s1
Names and Synonyms
- (3Ar,4R,5R,6As)-5-(Benzoyloxy)Hexahydro-2-Oxo-2H-Cyclopenta[B]Furan-4-Carboxaldehyde Synonym
- 2H-Cyclopenta[b]furan-4-carboxaldehyde, 5-(benzoyloxy)hexahydro-2-oxo-, (3aR,4R,5R,6aS)- Synonym
- 2H-Cyclopenta[b]furan-4-carboxaldehyde, 5-(benzoyloxy)hexahydro-2-oxo-, [3aR-(3aα,4α,5β,6aα)]- Synonym
- (3aR,4R,5R,6aS)-5-(Benzoyloxy)hexahydro-2-oxo-2H-cyclopenta[b]furan-4-carboxaldehyde Synonym
- 3β-Benzoyloxy-2β-carboxaldehyde-5α-hydroxy-1α-cyclopentaneacetic acid γ-lactone Synonym
- (1S,5R,6R,7R)-6-Formyl-7-(benzyloxy)-2-oxabicyclo[3.3.0]octan-3-one Synonym
- PGX 5 Synonym
- (1S,5R,6R,7R)-6-Formyl-7-benzoyloxy-2-oxabicyclo[3.3.0]octan-3-one Synonym
- (3aR,4R,5R,6aS)-4-Formyl-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.27 g/mol | CAS Common Chemistry |
| 274.272 g/mol | RDKit | |
| Canonical SMILES | O=CC1C(OC(=O)C=2C=CC=CC2)CC3OC(=O)CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O5/c16-8-11-10-6-14(17)19-12(10)7-13(11)20-15(18)9-4-2-1-3-5-9/h1-5,8,10-13H,6-7H2/t10-,11-,12+,13-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NDHMOBCVFGMXRK-FVCCEPFGSA-N | CAS Common Chemistry |
| Melting Point | 123.5-125.5 °C | CAS Common Chemistry |
| Name | (3aR,4R,5R,6aS)-5-(Benzoyloxy)hexahydro-2-oxo-2H-cyclopenta[b]furan-4-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.67000000000002 Ų | RDKit |
| 69.67 Ų | RDKit | |
| LogP | 1.3625000000000003 | RDKit |
| 1.3625 | RDKit | |
| Molar Refractivity | 67.80350000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 274.08412354800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 274.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O5.
