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Molecule
Α-L-Erythro-Pentofuranosyl Chloride, 2-Deoxy-, 3,5-Bis(4-Methylbenzoate)
CAS: 141846-57-3 · C21H21ClO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 141846-57-3
- Molecular Formula
- C21H21ClO5
- Molecular Mass
- 388.85 g/mol
Identifiers
CAS Registry Number
141846-57-3
SMILES
Cc1ccc(C(=O)OC[C@@H]2O[C@@H](Cl)C[C@H]2OC(=O)c2ccc(C)cc2)cc1
InChI Key
FJHSYOMVMMNQJQ-CEXWTWQISA-N
InChI
InChI=1S/C21H21ClO5/c1-13-3-7-15(8-4-13)20(23)25-12-18-17(11-19(22)26-18)27-21(24)16-9-5-14(2)6-10-16/h3-10,17-19H,11-12H2,1-2H3/t17-,18+,19-/m1/s1
Names and Synonyms
- Α-L-Erythro-Pentofuranosyl Chloride, 2-Deoxy-, 3,5-Bis(4-Methylbenzoate) Synonym
- α-L-erythro-Pentofuranosyl chloride, 2-deoxy-, 3,5-bis(4-methylbenzoate) Synonym
- α-L-erythro-Pentofuranosyl chloride, 2-deoxy-, bis(4-methylbenzoate) Synonym
- 3,5-Di-O-(4-methylbenzoyl)-2-deoxy-α-L-erythro-pentofuranosyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 388.85 g/mol | CAS Common Chemistry |
| 388.8470000000001 g/mol | RDKit | |
| 388.847 g/mol | RDKit | |
| 388.844 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC1OC(Cl)CC1OC(=O)C2=CC=C(C=C2)C)C3=CC=C(C=C3)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H21ClO5/c1-13-3-7-15(8-4-13)20(23)25-12-18-17(11-19(22)26-18)27-21(24)16-9-5-14(2)6-10-16/h3-10,17-19H,11-12H2,1-2H3/t17-,18+,19-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FJHSYOMVMMNQJQ-CEXWTWQISA-N | CAS Common Chemistry |
| Melting Point | 118-121 °C | CAS Common Chemistry |
| Name | α-L-erythro-Pentofuranosyl chloride, 2-deoxy-, 3,5-bis(4-methylbenzoate) | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 61.830000000000005 Ų | RDKit |
| 61.83 Ų | RDKit | |
| LogP | 4.039640000000003 | RDKit |
| 4.0396 | RDKit | |
| 4.07 | chempirical lib | |
| Molar Refractivity | 100.97500000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 388.107751452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 388.85 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H21ClO5.
