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Molecule
Methyl 1,2,3,4-Tetra-O-Acetyl-Β-D-Glucopyranuronate
CAS: 7355-18-2 · C15H20O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7355-18-2
- Molecular Formula
- C15H20O11
- Molecular Mass
- 376.31 g/mol
Identifiers
CAS Registry Number
7355-18-2
SMILES
COC(=O)[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChI Key
DPOQCELSZBSZGX-XOBFJNJYSA-N
InChI
InChI=1S/C15H20O11/c1-6(16)22-10-11(23-7(2)17)13(24-8(3)18)15(25-9(4)19)26-12(10)14(20)21-5/h10-13,15H,1-5H3/t10-,11-,12-,13+,15+/m0/s1
Names and Synonyms
- Methyl 1,2,3,4-Tetra-O-Acetyl-Β-D-Glucopyranuronate Synonym
- β-D-Glucopyranuronic acid, methyl ester, 1,2,3,4-tetraacetate Synonym
- Glucopyranuronic acid, methyl ester, tetraacetate, β-D- Synonym
- β-D-Glucopyranuronic acid, methyl ester, tetraacetate Synonym
- Methyl tetra-O-acetyl-β-D-glucopyranuronate Synonym
- 1,2,3,4-Tetra-O-acetyl-β-D-glucopyranuronic acid methyl ester Synonym
- Methyl 1,2,3,4-tetra-O-acetyl-β-D-glucopyranuronate Synonym
- NSC 16925 Synonym
- NSC 82042 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.31 g/mol | CAS Common Chemistry |
| 376.31400000000014 g/mol | RDKit | |
| 376.314 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1OC(C(=O)OC)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H20O11/c1-6(16)22-10-11(23-7(2)17)13(24-8(3)18)15(25-9(4)19)26-12(10)14(20)21-5/h10-13,15H,1-5H3/t10-,11-,12-,13+,15+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DPOQCELSZBSZGX-XOBFJNJYSA-N | CAS Common Chemistry |
| Melting Point | 178 °C | CAS Common Chemistry |
| Name | Methyl 1,2,3,4-tetra-O-acetyl-β-D-glucopyranuronate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 140.73000000000002 Ų | RDKit |
| 140.73 Ų | RDKit | |
| LogP | -0.7574999999999992 | RDKit |
| -0.7575 | RDKit | |
| Molar Refractivity | 79.10500000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 376.10056145999994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 376.31 g/mol. Edit any field — others recompute live.
