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2-Deoxy-2,2-Difluoro-D-Erythro-Pentonic Acid Γ-Lactone 3,5-Dibenzoate
CAS: 122111-01-7 | C19H14F2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122111-01-7
Molecular Formula:
C19H14F2O6
Molecular Mass:
376.31 g/mol
Names and Synonyms:
2-Deoxy-2,2-Difluoro-D-Erythro-Pentonic Acid Γ-Lactone 3,5-Dibenzoate
D-erythro-Pentonic acid, 2-deoxy-2,2-difluoro-, γ-lactone, 3,5-dibenzoate
2-Deoxy-2,2-difluoro-D-erythro-pentonic acid γ-lactone 3,5-dibenzoate
2-Deoxy-2,2-difluoro-D-erythro-pentofuranos-1-ulose-3,5-dibenzoate
Identifiers:
SMILES:
O=C(OC[C@H]1OC(=O)C(F)(F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChI:
InChI=1S/C19H14F2O6/c20-19(21)15(27-17(23)13-9-5-2-6-10-13)14(26-18(19)24)11-25-16(22)12-7-3-1-4-8-12/h1-10,14-15H,11H2/t14-,15-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 | 376.31 g/mol | CAS Common Chemistry |
| 376.31100000000004 g/mol | RDKit | |
| 376.075844608 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC(=O)C(F)(F)C1OC(=O)C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H14F2O6/c20-19(21)15(27-17(23)13-9-5-2-6-10-13)14(26-18(19)24)11-25-16(22)12-7-3-1-4-8-12/h1-10,14-15H,11H2/t14-,15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SHHNEUNVMZNOID-HUUCEWRRSA-N | CAS Common Chemistry |
| Name | 2-Deoxy-2,2-difluoro-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 | 2.6297000000000006 | RDKit |
| Molar Refractivity | 87.19700000000003 | RDKit |
