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Β-D-Ribofuranoside, Methyl 2,3-O-(1-Methylethylidene)-, 5-(4-Methylbenzenesulfonate)
CAS: 4137-56-8 | C16H22O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4137-56-8
Molecular Formula:
C16H22O7S
Molecular Mass:
358.41 g/mol
Names and Synonyms:
Β-D-Ribofuranoside, Methyl 2,3-O-(1-Methylethylidene)-, 5-(4-Methylbenzenesulfonate)
β-D-Ribofuranoside, methyl 2,3-O-(1-methylethylidene)-, 5-(4-methylbenzenesulfonate)
Ribofuranoside, methyl 2,3-O-isopropylidene-, p-toluenesulfonate, β-D-
β-D-Ribofuranoside, methyl 2,3-O-(1-methylethylidene)-, 4-methylbenzenesulfonate
Ribofuranoside, methyl 2,3-O-isopropylidene-, p-toluenesulfonate
Furo[3,4-d]-1,3-dioxole, β-D-ribofuranoside deriv.
Methyl 2,3-O-isopropylidene-5-O-p-tolylsulfonyl-β-D-ribofuranoside
Methyl 2,3-O-isopropylidene-5-O-tosyl-β-D-ribofuranoside
Methyl 2,3-O-isopropylidene-5-O-tosyl-D-ribonucleoside
NSC 85192
Methyl 2,3-O-isopropylidene-5-O-β-toluenesulfonyl-β-D-ribofuranoside
Methyl 2,3-O-isopropylidene-5-O-p-toluenesulfonyl-β-D-ribofuranoside
Identifiers:
SMILES:
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H]2OC(C)(C)O[C@@H]12
InChI:
InChI=1S/C16H22O7S/c1-10-5-7-11(8-6-10)24(17,18)20-9-12-13-14(15(19-4)21-12)23-16(2,3)22-13/h5-8,12-15H,9H2,1-4H3/t12-,13-,14-,15-/m1/s1
Key Properties
Melting Point
82-84 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.41 g/mol | CAS Common Chemistry |
| 358.4120000000001 g/mol | RDKit | |
| 358.10862404399995 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(OCC1OC(OC)C2OC(OC12)(C)C)C3=CC=C(C=C3)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H22O7S/c1-10-5-7-11(8-6-10)24(17,18)20-9-12-13-14(15(19-4)21-12)23-16(2,3)22-13/h5-8,12-15H,9H2,1-4H3/t12-,13-,14-,15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IAPMZKRZMYQZSW-KBUPBQIOSA-N | CAS Common Chemistry |
| Melting Point | 82-84 °C | CAS Common Chemistry |
| Name | β-D-Ribofuranoside, methyl 2,3-O-(1-methylethylidene)-, 5-(4-methylbenzenesulfonate) | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.29 Ų | RDKit |
| LogP | 1.59172 | RDKit |
| Molar Refractivity | 83.81180000000006 | RDKit |
