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Molecule
Β-D-Glucopyranose, 2-(Acetylamino)-2-Deoxy-, 1,3,4,6-Tetraacetate
CAS: 7772-79-4 · C16H23NO10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7772-79-4
- Molecular Formula
- C16H23NO10
- Molecular Mass
- 389.36 g/mol
Identifiers
CAS Registry Number
7772-79-4
SMILES
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](N=C(C)O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChI Key
OVPIZHVSWNOZMN-OXGONZEZSA-N
InChI
InChI=1S/C16H23NO10/c1-7(18)17-13-15(25-10(4)21)14(24-9(3)20)12(6-23-8(2)19)27-16(13)26-11(5)22/h12-16H,6H2,1-5H3,(H,17,18)/t12-,13-,14-,15-,16-/m1/s1
Names and Synonyms
- Β-D-Glucopyranose, 2-(Acetylamino)-2-Deoxy-, 1,3,4,6-Tetraacetate Synonym
- β-D-Glucopyranose, 2-(acetylamino)-2-deoxy-, 1,3,4,6-tetraacetate Synonym
- Glucopyranose, 2-acetamido-2-deoxy-, 1,3,4,6-tetraacetate, β-D- Synonym
- N-Acetyl-β-D-glucosamine tetraacetate Synonym
- 2-Acetamido-1,3,4,6-tetra-O-acetyl-2-deoxy-β-D-glucopyranose Synonym
- 1,3,4,6-Tetra-O-acetyl-N-acetyl-β-D-glucosamine Synonym
- 2-Acetamido-2-deoxy-1,3,4,6-tetra-O-acetyl-β-D-glucopyranose Synonym
- NSC 224432 Synonym
- 2-Acetamido-2-deoxy-β-D-glucopyranose 1,3,4,6-tetraacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 389.36 g/mol | CAS Common Chemistry |
| 389.3570000000002 g/mol | RDKit | |
| 389.357 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC(OC(=O)C)C(NC(=O)C)C(OC(=O)C)C1OC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H23NO10/c1-7(18)17-13-15(25-10(4)21)14(24-9(3)20)12(6-23-8(2)19)27-16(13)26-11(5)22/h12-16H,6H2,1-5H3,(H,17,18)/t12-,13-,14-,15-,16-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OVPIZHVSWNOZMN-OXGONZEZSA-N | CAS Common Chemistry |
| Melting Point | 187 °C | CAS Common Chemistry |
| Name | β-D-Glucopyranose, 2-(acetylamino)-2-deoxy-, 1,3,4,6-tetraacetate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 147.01999999999998 Ų | RDKit |
| 147.02 Ų | RDKit | |
| LogP | 0.045900000000001606 | RDKit |
| 0.0459 | RDKit | |
| Molar Refractivity | 87.69380000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6875 | RDKit |
| 0.69 | chempirical lib | |
| Exact Mass | 389.13219593599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 389.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H23NO10.
