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Molecule
Β-D-Ribofuranose, 2-C-Methyl-, 1,2,3,5-Tetrabenzoate
CAS: 15397-15-6 · C34H28O9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15397-15-6
- Molecular Formula
- C34H28O9
- Molecular Mass
- 580.59 g/mol
Identifiers
CAS Registry Number
15397-15-6
SMILES
C[C@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChI Key
QJZSLTLDMBDKOU-VBHQRPIPSA-N
InChI
InChI=1S/C34H28O9/c1-34(43-32(38)26-20-12-5-13-21-26)28(41-30(36)24-16-8-3-9-17-24)27(22-39-29(35)23-14-6-2-7-15-23)40-33(34)42-31(37)25-18-10-4-11-19-25/h2-21,27-28,33H,22H2,1H3/t27-,28-,33+,34-/m1/s1
Names and Synonyms
- Β-D-Ribofuranose, 2-C-Methyl-, 1,2,3,5-Tetrabenzoate Synonym
- β-D-Ribofuranose, 2-C-methyl-, 1,2,3,5-tetrabenzoate Synonym
- Ribofuranose, 2-C-methyl-, tetrabenzoate, β-D- Synonym
- β-D-Ribofuranose, 2-C-methyl-, tetrabenzoate Synonym
- 1,2,3,5-Tetra-O-benzoyl-2-C-methyl-β-D-ribofuranose Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 580.59 g/mol | CAS Common Chemistry |
| 580.5890000000003 g/mol | RDKit | |
| 580.589 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC(OC(=O)C=2C=CC=CC2)C(OC(=O)C=3C=CC=CC3)(C)C1OC(=O)C=4C=CC=CC4)C=5C=CC=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C34H28O9/c1-34(43-32(38)26-20-12-5-13-21-26)28(41-30(36)24-16-8-3-9-17-24)27(22-39-29(35)23-14-6-2-7-15-23)40-33(34)42-31(37)25-18-10-4-11-19-25/h2-21,27-28,33H,22H2,1H3/t27-,28-,33+,34-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QJZSLTLDMBDKOU-VBHQRPIPSA-N | CAS Common Chemistry |
| Melting Point | 155-156 °C | CAS Common Chemistry |
| Name | β-D-Ribofuranose, 2-C-methyl-, 1,2,3,5-tetrabenzoate | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 114.43 Ų | RDKit |
| LogP | 5.266600000000005 | RDKit |
| 5.2666 | RDKit | |
| Molar Refractivity | 153.1509999999997 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1765 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 580.1733324759999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 580.59 g/mol. Edit any field — others recompute live.
