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Phenylmethyl 2-(Acetylamino)-2-Deoxy-Α-D-Glucopyranoside
CAS: 13343-62-9 | C15H21NO6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
13343-62-9
Molecular Formula:
C15H21NO6
Molecular Mass:
311.33 g/mol
Names and Synonyms:
Phenylmethyl 2-(Acetylamino)-2-Deoxy-Α-D-Glucopyranoside
α-D-Glucopyranoside, phenylmethyl 2-(acetylamino)-2-deoxy-
Glucopyranoside, benzyl 2-acetamido-2-deoxy-, α-D-
α-D-Glucopyranoside, benzyl 2-acetamido-2-deoxy-
Phenylmethyl 2-(acetylamino)-2-deoxy-α-D-glucopyranoside
Benzyl 2-acetamido-2-deoxy-α-D-glucopyranoside
Identifiers:
SMILES:
CC(O)=N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChI:
InChI=1S/C15H21NO6/c1-9(18)16-12-14(20)13(19)11(7-17)22-15(12)21-8-10-5-3-2-4-6-10/h2-6,11-15,17,19-20H,7-8H2,1H3,(H,16,18)/t11-,12-,13-,14-,15+/m1/s1
Key Properties
Melting Point
183-184 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 311.33 g/mol | CAS Common Chemistry |
| 311.334 g/mol | RDKit | |
| 311.136887392 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1C(OCC=2C=CC=CC2)OC(CO)C(O)C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H21NO6/c1-9(18)16-12-14(20)13(19)11(7-17)22-15(12)21-8-10-5-3-2-4-6-10/h2-6,11-15,17,19-20H,7-8H2,1H3,(H,16,18)/t11-,12-,13-,14-,15+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SKOZFDIGKDPQBO-RYPNDVFKSA-N | CAS Common Chemistry |
| Melting Point | 183-184 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Phenylmethyl 2-(acetylamino)-2-deoxy-α-D-glucopyranoside | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 111.74000000000002 Ų | RDKit |
| LogP | -0.012799999999999978 | RDKit |
| Molar Refractivity | 78.51720000000003 | RDKit |
