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Molecule
Β-D-Ribofuranose, 1,2,3,5-Tetraacetate
CAS: 13035-61-5 · C13H18O9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13035-61-5
- Molecular Formula
- C13H18O9
- Molecular Mass
- 318.28 g/mol
Identifiers
CAS Registry Number
13035-61-5
SMILES
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChI Key
IHNHAHWGVLXCCI-FDYHWXHSSA-N
InChI
InChI=1S/C13H18O9/c1-6(14)18-5-10-11(19-7(2)15)12(20-8(3)16)13(22-10)21-9(4)17/h10-13H,5H2,1-4H3/t10-,11-,12-,13-/m1/s1
Names and Synonyms
- Β-D-Ribofuranose, 1,2,3,5-Tetraacetate Systematic Name
- β-D-Ribofuranose, 1,2,3,5-tetraacetate Synonym
- Ribofuranose, tetraacetate, β-D- Synonym
- β-D-Ribofuranose, tetraacetate Synonym
- 1,2,3,5-Tetra-O-acetyl-β-D-ribofuranose Synonym
- Tetra-O-acetyl-β-D-ribofuranose Synonym
- Tetraacetyl-β-D-ribofuranose Synonym
- 1,2,3,5-Tetra-O-acetyl-β-D-ribose Synonym
- 1,2,3,5-Tetraacetyl-β-D-ribofuranose Synonym
- 1β-D-Tetraacetylribose Synonym
- NSC 18738 Synonym
- β-Ribofuranose-1,2,3,5-tetraacetate Synonym
- 1′,2′,3′,5′-Tetra-O-acetyl-β-D-ribofuranose Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.28 g/mol | CAS Common Chemistry |
| 318.2780000000001 g/mol | RDKit | |
| 318.278 g/mol | RDKit | |
| Boiling Point | 0.105 °C (approx) @ Press: 1 x 10-3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC1OC(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O9/c1-6(14)18-5-10-11(19-7(2)15)12(20-8(3)16)13(22-10)21-9(4)17/h10-13H,5H2,1-4H3/t10-,11-,12-,13-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IHNHAHWGVLXCCI-FDYHWXHSSA-N | CAS Common Chemistry |
| Melting Point | 82 °C @ Solvent: Methanol, Water | CAS Common Chemistry |
| Name | β-D-Ribofuranose, 1,2,3,5-tetraacetate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 114.43 Ų | RDKit |
| LogP | -0.2990999999999997 | RDKit |
| -0.2991 | RDKit | |
| Molar Refractivity | 68.16800000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6923 | RDKit |
| 0.69 | chempirical lib | |
| Exact Mass | 318.095082156 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.
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MW = 318.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18O9.
