Back to Search
Molecule
Phenylmethyl 2-(Acetylamino)-2-Deoxy-Α-D-Glucopyranoside
CAS: 13343-62-9 · C15H21NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13343-62-9
- Molecular Formula
- C15H21NO6
- Molecular Mass
- 311.33 g/mol
Identifiers
CAS Registry Number
13343-62-9
SMILES
CC(O)=N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChI Key
SKOZFDIGKDPQBO-RYPNDVFKSA-N
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
Names and Synonyms
- Phenylmethyl 2-(Acetylamino)-2-Deoxy-Α-D-Glucopyranoside Synonym
- α-D-Glucopyranoside, phenylmethyl 2-(acetylamino)-2-deoxy- Synonym
- Glucopyranoside, benzyl 2-acetamido-2-deoxy-, α-D- Synonym
- α-D-Glucopyranoside, benzyl 2-acetamido-2-deoxy- Synonym
- Phenylmethyl 2-(acetylamino)-2-deoxy-α-D-glucopyranoside Synonym
- Benzyl 2-acetamido-2-deoxy-α-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 311.33 g/mol | CAS Common Chemistry |
| 311.334 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 |
| 111.74 Ų | RDKit | |
| LogP | -0.012799999999999978 | RDKit |
| -0.0128 | RDKit | |
| Molar Refractivity | 78.51720000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 311.136887392 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 311.33 g/mol. Edit any field — others recompute live.
