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Molecule
(3Ar,4S,5R,6As)-5-(Benzoyloxy)Hexahydro-4-(Hydroxymethyl)-2H-Cyclopenta[B]Furan-2-One
CAS: 39746-00-4 · C15H16O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39746-00-4
- Molecular Formula
- C15H16O5
- Molecular Mass
- 276.29 g/mol
Identifiers
CAS Registry Number
39746-00-4
SMILES
O=C1C[C@@H]2[C@@H](CO)[C@H](OC(=O)c3ccccc3)C[C@@H]2O1
InChI Key
OBRRYUZUDKVCOO-FVCCEPFGSA-N
InChI
InChI=1S/C15H16O5/c16-8-11-10-6-14(17)19-12(10)7-13(11)20-15(18)9-4-2-1-3-5-9/h1-5,10-13,16H,6-8H2/t10-,11-,12+,13-/m1/s1
Names and Synonyms
- (3Ar,4S,5R,6As)-5-(Benzoyloxy)Hexahydro-4-(Hydroxymethyl)-2H-Cyclopenta[B]Furan-2-One Synonym
- 2H-Cyclopenta[b]furan-2-one, 5-(benzoyloxy)hexahydro-4-(hydroxymethyl)-, (3aR,4S,5R,6aS)- Synonym
- 2H-Cyclopenta[b]furan-2-one, 5-(benzoyloxy)hexahydro-4-(hydroxymethyl)-, [3aR-(3aα,4α,5β,6aα)]- Synonym
- (3aR,4S,5R,6aS)-5-(Benzoyloxy)hexahydro-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one Synonym
- PGX 4 Synonym
- (3aR,4S,5R,6aS)-4-(Hydroxymethyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate Synonym
- (3aR,4S,5R,6aS)-4-(Hydroxymethyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate Synonym
- (-)-Corey lactone benzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.29 g/mol | CAS Common Chemistry |
| 276.288 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2OC(=O)CC2C1CO)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H16O5/c16-8-11-10-6-14(17)19-12(10)7-13(11)20-15(18)9-4-2-1-3-5-9/h1-5,10-13,16H,6-8H2/t10-,11-,12+,13-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OBRRYUZUDKVCOO-FVCCEPFGSA-N | CAS Common Chemistry |
| Name | (3aR,4S,5R,6aS)-5-(Benzoyloxy)hexahydro-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.83 Ų | RDKit |
| LogP | 1.1559000000000001 | RDKit |
| 1.1559 | RDKit | |
| Molar Refractivity | 68.82530000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 276.099773612 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 276.29 g/mol. Edit any field — others recompute live.
