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Molecule
Chitobiose
CAS: 577-76-4 · C12H24N2O9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 577-76-4
- Molecular Formula
- C12H24N2O9
- Molecular Mass
- 340.33 g/mol
Identifiers
CAS Registry Number
577-76-4
SMILES
N[C@H]1[C@H](O[C@@H]([C@H](O)[C@@H](N)C=O)[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O
InChI Key
VUALREFPJJODHZ-JTCHKQLLSA-N
InChI
InChI=1S/C12H24N2O9/c13-4(1-15)8(19)11(5(18)2-16)23-12-7(14)10(21)9(20)6(3-17)22-12/h1,4-12,16-21H,2-3,13-14H2/t4-,5+,6+,7+,8+,9+,10+,11+,12-/m0/s1
Names and Synonyms
- Chitobiose Common Name
- D-Glucose, 2-amino-4-O-(2-amino-2-deoxy-β-D-glucopyranosyl)-2-deoxy- Synonym
- Chitobiose Synonym
- 2-Amino-4-O-(2-amino-2-deoxy-β-D-glucopyranosyl)-2-deoxy-D-glucose Synonym
- 4-O-(2-Amino-2-deoxy-β-D-glucosyl)-D-glucosamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.33 g/mol | CAS Common Chemistry |
| 340.329 g/mol | RDKit | |
| Canonical SMILES | O=CC(N)C(O)C(OC1OC(CO)C(O)C(O)C1N)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C12H24N2O9/c13-4(1-15)8(19)11(5(18)2-16)23-12-7(14)10(21)9(20)6(3-17)22-12/h1,4-12,16-21H,2-3,13-14H2/t4-,5+,6+,7+,8+,9+,10+,11+,12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VUALREFPJJODHZ-JTCHKQLLSA-N | CAS Common Chemistry |
| Name | Chitobiose | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 208.94999999999996 Ų | RDKit |
| 208.95 Ų | RDKit | |
| LogP | -5.621799999999993 | RDKit |
| -5.6218 | RDKit | |
| Molar Refractivity | 73.74760000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 340.1481803479999 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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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.
External Resources
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MW = 340.33 g/mol. Edit any field — others recompute live.
