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Molecule
(2R)-2-Deoxy-2-Fluoro-2-Methyl-D-Erythro-Pentonic Acid Γ-Lactone
CAS: 879551-04-9 · C6H9FO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 879551-04-9
- Molecular Formula
- C6H9FO4
- Molecular Mass
- 164.13 g/mol
Identifiers
CAS Registry Number
879551-04-9
SMILES
C[C@]1(F)C(=O)O[C@H](CO)[C@H]1O
InChI Key
VNCJYMKHJWVTPK-ZMIZWQJLSA-N
InChI
InChI=1S/C6H9FO4/c1-6(7)4(9)3(2-8)11-5(6)10/h3-4,8-9H,2H2,1H3/t3-,4-,6-/m1/s1
Names and Synonyms
- (2R)-2-Deoxy-2-Fluoro-2-Methyl-D-Erythro-Pentonic Acid Γ-Lactone Systematic Name
- D-erythro-Pentonic acid, 2-deoxy-2-fluoro-2-methyl-, γ-lactone, (2R)- Synonym
- (2R)-2-Deoxy-2-fluoro-2-methyl-D-erythro-pentonic acid γ-lactone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.13 g/mol | CAS Common Chemistry |
| 164.132 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(CO)C(O)C1(F)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9FO4/c1-6(7)4(9)3(2-8)11-5(6)10/h3-4,8-9H,2H2,1H3/t3-,4-,6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VNCJYMKHJWVTPK-ZMIZWQJLSA-N | CAS Common Chemistry |
| Melting Point | 142-143 °C @ Solvent: Ethyl acetate, Heptane | CAS Common Chemistry |
| Name | (2R)-2-Deoxy-2-fluoro-2-methyl-D-erythro-pentonic acid γ-lactone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | -1.0068 | RDKit |
| Molar Refractivity | 32.48559999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 164.048486988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 164.13 g/mol. Edit any field — others recompute live.
