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Molecule
4-Nitrophenyl 6-Deoxy-Β-L-Galactopyranoside
CAS: 22153-71-5 · C12H15NO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22153-71-5
- Molecular Formula
- C12H15NO7
- Molecular Mass
- 285.25 g/mol
Identifiers
CAS Registry Number
22153-71-5
SMILES
C[C@@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H](O)[C@@H]1O
InChI Key
YILIDCGSXCGACV-NFOQIUCISA-N
InChI
InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-4-2-7(3-5-8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11-,12+/m0/s1
Names and Synonyms
- 4-Nitrophenyl 6-Deoxy-Β-L-Galactopyranoside Systematic Name
- β-L-Galactopyranoside, 4-nitrophenyl 6-deoxy- Synonym
- Galactopyranoside, p-nitrophenyl 6-deoxy-, β-L- Synonym
- 4-Nitrophenyl 6-deoxy-β-L-galactopyranoside Synonym
- p-Nitrophenyl-β-fucopyranoside Synonym
- p-Nitrophenyl β-L-fucopyranoside Synonym
- p-Nitrophenyl β-L-fucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.25 g/mol | CAS Common Chemistry |
| 285.252 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-4-2-7(3-5-8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11-,12+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YILIDCGSXCGACV-NFOQIUCISA-N | CAS Common Chemistry |
| Name | 4-Nitrophenyl 6-deoxy-β-L-galactopyranoside | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 122.29 Ų | RDKit |
| 117.45 Ų | chempirical lib | |
| LogP | -0.19890000000000024 | RDKit |
| -0.1989 | RDKit | |
| Molar Refractivity | 66.07980000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 285.08485182000004 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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200 ppm
180
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20
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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.
External Resources
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MW = 285.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15NO7.
