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Molecule
Ribofuranose, 1-Acetate 2,3,5-Tribenzoate
CAS: 3080-30-6 · C28H24O9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3080-30-6
- Molecular Formula
- C28H24O9
- Molecular Mass
- 504.49 g/mol
Identifiers
CAS Registry Number
3080-30-6
SMILES
CC(=O)O[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChI Key
GCZABPLTDYVJMP-TVQWTUMOSA-N
InChI
InChI=1S/C28H24O9/c1-18(29)34-28-24(37-27(32)21-15-9-4-10-16-21)23(36-26(31)20-13-7-3-8-14-20)22(35-28)17-33-25(30)19-11-5-2-6-12-19/h2-16,22-24,28H,17H2,1H3/t22-,23-,24-,28-/m0/s1
Names and Synonyms
- Ribofuranose, 1-Acetate 2,3,5-Tribenzoate Synonym
- β-L-Ribofuranose, 1-acetate 2,3,5-tribenzoate Synonym
- Ribofuranose, 1-acetate 2,3,5-tribenzoate, β-L- Synonym
- Ribofuranose, 1-acetate 2,3,5-tribenzoate Synonym
- NSC 87674 Synonym
- 1-O-Acetyl-2,3,5-tri-O-benzoyl-β-L-ribofuranose Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 504.49 g/mol | CAS Common Chemistry |
| 504.49100000000027 g/mol | RDKit | |
| 504.491 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC(OC(=O)C)C(OC(=O)C=2C=CC=CC2)C1OC(=O)C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C28H24O9/c1-18(29)34-28-24(37-27(32)21-15-9-4-10-16-21)23(36-26(31)20-13-7-3-8-14-20)22(35-28)17-33-25(30)19-11-5-2-6-12-19/h2-16,22-24,28H,17H2,1H3/t22-,23-,24-,28-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GCZABPLTDYVJMP-TVQWTUMOSA-N | CAS Common Chemistry |
| Melting Point | 124-125 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Ribofuranose, 1-acetate 2,3,5-tribenzoate | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 114.43 Ų | RDKit |
| LogP | 3.582600000000003 | RDKit |
| 3.5826 | RDKit | |
| Molar Refractivity | 128.4425 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2143 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 504.14203234799993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 504.49 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C28H24O9.
