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Molecule
Phenylmethyl 2-(Acetylamino)-2-Deoxy-4,6-O-(Phenylmethylene)-Α-D-Glucopyranoside
CAS: 13343-63-0 · C22H25NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13343-63-0
- Molecular Formula
- C22H25NO6
- Molecular Mass
- 399.44 g/mol
Identifiers
CAS Registry Number
13343-63-0
SMILES
CC(O)=N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1O
InChI Key
NXGXFAKJUWEFEC-NVZUTRPHSA-N
InChI
InChI=1S/C22H25NO6/c1-14(24)23-18-19(25)20-17(13-27-21(29-20)16-10-6-3-7-11-16)28-22(18)26-12-15-8-4-2-5-9-15/h2-11,17-22,25H,12-13H2,1H3,(H,23,24)/t17-,18-,19-,20-,21?,22+/m1/s1
Names and Synonyms
- Phenylmethyl 2-(Acetylamino)-2-Deoxy-4,6-O-(Phenylmethylene)-Α-D-Glucopyranoside Synonym
- α-D-Glucopyranoside, phenylmethyl 2-(acetylamino)-2-deoxy-4,6-O-(phenylmethylene)- Synonym
- Glucopyranoside, benzyl 2-acetamido-4,6-O-benzylidene-2-deoxy-, α-D- Synonym
- α-D-Glucopyranoside, benzyl 2-acetamido-4,6-O-benzylidene-2-deoxy- Synonym
- Pyrano[3,2-d]-1,3-dioxin, α-D-glucopyranoside deriv. Synonym
- Phenylmethyl 2-(acetylamino)-2-deoxy-4,6-O-(phenylmethylene)-α-D-glucopyranoside Synonym
- Benzyl 2-acetamido-2-deoxy-4,6-O-benzylidene-α-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 399.44 g/mol | CAS Common Chemistry |
| 399.4430000000001 g/mol | RDKit | |
| 399.443 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1C(OCC=2C=CC=CC2)OC3COC(OC3C1O)C=4C=CC=CC4)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H25NO6/c1-14(24)23-18-19(25)20-17(13-27-21(29-20)16-10-6-3-7-11-16)28-22(18)26-12-15-8-4-2-5-9-15/h2-11,17-22,25H,12-13H2,1H3,(H,23,24)/t17-,18-,19-,20-,21?,22+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NXGXFAKJUWEFEC-NVZUTRPHSA-N | CAS Common Chemistry |
| Melting Point | 260-262 °C @ Solvent: Pyridine, Water | CAS Common Chemistry |
| Name | Phenylmethyl 2-(acetylamino)-2-deoxy-4,6-O-(phenylmethylene)-α-D-glucopyranoside | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 89.74000000000002 Ų | RDKit |
| 89.74 Ų | RDKit | |
| LogP | 2.748200000000002 | RDKit |
| 2.7482 | RDKit | |
| Molar Refractivity | 105.43260000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4091 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 399.16818751999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 399.44 g/mol. Edit any field — others recompute live.
