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(2R)-2-Deoxy-2-Fluoro-2-Methyl-D-Erythro-Pentonic Acid Γ-Lactone 3,5-Dibenzoate
CAS: 874638-80-9 | C20H17FO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
874638-80-9
Molecular Formula:
C20H17FO6
Molecular Mass:
372.35 g/mol
Names and Synonyms:
(2R)-2-Deoxy-2-Fluoro-2-Methyl-D-Erythro-Pentonic Acid Γ-Lactone 3,5-Dibenzoate
D-erythro-Pentonic acid, 2-deoxy-2-fluoro-2-methyl-, γ-lactone, 3,5-dibenzoate, (2R)-
(2R)-2-Deoxy-2-fluoro-2-methyl-D-erythro-pentonic acid γ-lactone 3,5-dibenzoate
Identifiers:
SMILES:
C[C@]1(F)C(=O)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChI:
InChI=1S/C20H17FO6/c1-20(21)16(27-18(23)14-10-6-3-7-11-14)15(26-19(20)24)12-25-17(22)13-8-4-2-5-9-13/h2-11,15-16H,12H2,1H3/t15-,16-,20-/m1/s1
Key Properties
Melting Point
132.9-133.1 °C
CAS Common Chemistry
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
80
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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 | 372.35 g/mol | CAS Common Chemistry |
| 372.3480000000001 g/mol | RDKit | |
| 372.10091648400004 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC(=O)C(F)(C)C1OC(=O)C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H17FO6/c1-20(21)16(27-18(23)14-10-6-3-7-11-14)15(26-19(20)24)12-25-17(22)13-8-4-2-5-9-13/h2-11,15-16H,12H2,1H3/t15-,16-,20-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OUKYMZJNLWKCSO-JXXFODFXSA-N | CAS Common Chemistry |
| Melting Point | 132.9-133.1 °C | CAS Common Chemistry |
| Name | (2R)-2-Deoxy-2-fluoro-2-methyl-D-erythro-pentonic acid γ-lactone 3,5-dibenzoate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 78.9 Ų | RDKit |
| LogP | 2.722600000000001 | RDKit |
| Molar Refractivity | 91.76300000000003 | RDKit |
