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Molecule
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
Identifiers
CAS Registry Number
122111-01-7
SMILES
O=C(OC[C@H]1OC(=O)C(F)(F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChI Key
SHHNEUNVMZNOID-HUUCEWRRSA-N
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
Names and Synonyms
- 2-Deoxy-2,2-Difluoro-D-Erythro-Pentonic Acid Γ-Lactone 3,5-Dibenzoate Synonym
- D-erythro-Pentonic acid, 2-deoxy-2,2-difluoro-, γ-lactone, 3,5-dibenzoate Synonym
- 2-Deoxy-2,2-difluoro-D-erythro-pentonic acid γ-lactone 3,5-dibenzoate Synonym
- 2-Deoxy-2,2-difluoro-D-erythro-pentofuranos-1-ulose-3,5-dibenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.31 g/mol | CAS Common Chemistry |
| 376.31100000000004 g/mol | RDKit | |
| 376.311 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 |
| 2.6297 | RDKit | |
| 2.71 | chempirical lib | |
| Molar Refractivity | 87.19700000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 376.075844608 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 |
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200 ppm
180
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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 = 376.31 g/mol. Edit any field — others recompute live.
