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Molecule
Β-D-Ribofuranose, 5-Deoxy-, 1,2,3-Triacetate
CAS: 62211-93-2 · C11H16O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62211-93-2
- Molecular Formula
- C11H16O7
- Molecular Mass
- 260.24 g/mol
Identifiers
CAS Registry Number
62211-93-2
SMILES
CC(=O)O[C@@H]1O[C@H](C)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChI Key
NXEJETQVUQAKTO-PRTGYXNQSA-N
InChI
InChI=1S/C11H16O7/c1-5-9(16-6(2)12)10(17-7(3)13)11(15-5)18-8(4)14/h5,9-11H,1-4H3/t5-,9-,10-,11+/m1/s1
Names and Synonyms
- Β-D-Ribofuranose, 5-Deoxy-, 1,2,3-Triacetate Synonym
- β-D-Ribofuranose, 5-deoxy-, 1,2,3-triacetate Synonym
- β-D-Ribofuranose, 5-deoxy-, triacetate Synonym
- 1,2,3-Tri-O-acetyl-5-deoxy-β-D-ribofuranose Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.24 g/mol | CAS Common Chemistry |
| 260.24199999999996 g/mol | RDKit | |
| 260.242 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1OC(C)C(OC(=O)C)C1OC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H16O7/c1-5-9(16-6(2)12)10(17-7(3)13)11(15-5)18-8(4)14/h5,9-11H,1-4H3/t5-,9-,10-,11+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NXEJETQVUQAKTO-PRTGYXNQSA-N | CAS Common Chemistry |
| Melting Point | 63-64 °C | CAS Common Chemistry |
| Name | β-D-Ribofuranose, 5-deoxy-, 1,2,3-triacetate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 88.13 Ų | RDKit |
| LogP | 0.15769999999999973 | RDKit |
| 0.1577 | RDKit | |
| Molar Refractivity | 57.20900000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 260.08960285200004 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 |
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200 ppm
180
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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 = 260.24 g/mol. Edit any field — others recompute live.
