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Molecule
Β-D-Mannopyranose, 1,3,4,6-Tetraacetate
CAS: 18968-05-3 · C14H20O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18968-05-3
- Molecular Formula
- C14H20O10
- Molecular Mass
- 348.30 g/mol
Identifiers
CAS Registry Number
18968-05-3
SMILES
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChI Key
SHBHJRVMGYVXKK-XVIXHAIJSA-N
InChI
InChI=1S/C14H20O10/c1-6(15)20-5-10-12(21-7(2)16)13(22-8(3)17)11(19)14(24-10)23-9(4)18/h10-14,19H,5H2,1-4H3/t10-,11+,12-,13-,14-/m1/s1
Names and Synonyms
- Β-D-Mannopyranose, 1,3,4,6-Tetraacetate Systematic Name
- β-D-Mannopyranose, 1,3,4,6-tetraacetate Synonym
- Mannopyranose, 1,3,4,6-tetraacetate, β-D- Synonym
- 1,3,4,6-Tetra-O-acetyl-β-D-mannopyranose Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.30 g/mol | CAS Common Chemistry |
| 348.30400000000014 g/mol | RDKit | |
| 348.304 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC(OC(=O)C)C(O)C(OC(=O)C)C1OC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H20O10/c1-6(15)20-5-10-12(21-7(2)16)13(22-8(3)17)11(19)14(24-10)23-9(4)18/h10-14,19H,5H2,1-4H3/t10-,11+,12-,13-,14-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SHBHJRVMGYVXKK-XVIXHAIJSA-N | CAS Common Chemistry |
| Name | β-D-Mannopyranose, 1,3,4,6-tetraacetate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 134.66000000000003 Ų | RDKit |
| 134.66 Ų | RDKit | |
| LogP | -0.9381999999999986 | RDKit |
| -0.9382 | RDKit | |
| Molar Refractivity | 74.17480000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 348.10564683999996 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
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MW = 348.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H20O10.
