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[1,1′-Biphenyl]-4-Carboxylic Acid, (3Ar,4S,5R,6As)-Hexahydro-4-(Hydroxymethyl)-2-Oxo-2H-Cyclopenta[B]Furan-5-Yl Ester
CAS: 31752-99-5 | C21H20O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31752-99-5
Molecular Formula:
C21H20O5
Molecular Mass:
352.39 g/mol
Names and Synonyms:
[1,1′-Biphenyl]-4-Carboxylic Acid, (3Ar,4S,5R,6As)-Hexahydro-4-(Hydroxymethyl)-2-Oxo-2H-Cyclopenta[B]Furan-5-Yl Ester
[1,1′-Biphenyl]-4-carboxylic acid, (3aR,4S,5R,6aS)-hexahydro-4-(hydroxymethyl)-2-oxo-2H-cyclopenta[b]furan-5-yl ester
[1,1′-Biphenyl]-4-carboxylic acid, hexahydro-4-(hydroxymethyl)-2-oxo-2H-cyclopenta[b]furan-5-yl ester, [3aR-(3aα,4α,5β,6aα)]-
4-Biphenylcarboxylic acid, 5-ester with 3,3aα,4,5,6,6aα-hexahydro-5β-hydroxy-4α-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one, (-)-
2H-Cyclopenta[b]furan, [1,1′-biphenyl]-4-carboxylic acid deriv.
(-)-Corey lactone
Corey lactone
Identifiers:
SMILES:
O=C1C[C@@H]2[C@@H](CO)[C@H](OC(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]2O1
InChI:
InChI=1S/C21H20O5/c22-12-17-16-10-20(23)25-18(16)11-19(17)26-21(24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,16-19,22H,10-12H2/t16-,17-,18+,19-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 352.39 g/mol | CAS Common Chemistry |
| 352.3860000000001 g/mol | RDKit | |
| 352.13107374 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2OC(=O)CC2C1CO)C=3C=CC(=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20O5/c22-12-17-16-10-20(23)25-18(16)11-19(17)26-21(24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,16-19,22H,10-12H2/t16-,17-,18+,19-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SZJVIFMPKWMGSX-AKHDSKFASA-N | CAS Common Chemistry |
| Name | [1,1′-Biphenyl]-4-carboxylic acid, (3aR,4S,5R,6aS)-hexahydro-4-(hydroxymethyl)-2-oxo-2H-cyclopenta[b]furan-5-yl ester | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.83 Ų | RDKit |
| LogP | 2.8229000000000006 | RDKit |
| Molar Refractivity | 94.26130000000002 | RDKit |
