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1,3-Dioxolane-4,5-Dimethanol, 2,2-Dimethyl-, 4,5-Bis(4-Methylbenzenesulfonate), (4R,5R)-
CAS: 51064-65-4 | C21H26O8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51064-65-4
Molecular Formula:
C21H26O8S2
Molecular Mass:
470.57 g/mol
Names and Synonyms:
1,3-Dioxolane-4,5-Dimethanol, 2,2-Dimethyl-, 4,5-Bis(4-Methylbenzenesulfonate), (4R,5R)-
1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, 4,5-bis(4-methylbenzenesulfonate), (4R,5R)-
1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, bis(4-methylbenzenesulfonate), (4R-trans)-
1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, bis(4-methylbenzenesulfonate), (4R,5R)-
2,3-Isopropylidene-D-threitol-1,4-ditosylate
(+)-1,4-Di-O-p-toluenesulfonyl-2,3-O-isopropylidene-D-threitol
1,4-Di-O-p-toluenesulfonyl-2,3-O-isopropylidene-D-threitol
1,4-Ditosyl-2,3-O-isopropylidene-D-threitol
1,4-Di-O-tosyl-2,3-O-isopropylidene-D-threitol
(4R,5R)-4,5-Bis[[[(4-methylphenyl)sulfonyl]oxy]methyl]-2,2-dimethyl-[1,3]dioxolane
((4R,5R)-2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(methylene) bis(4-methylbenzenesulfonate)
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)OC[C@H]2OC(C)(C)O[C@@H]2COS(=O)(=O)c2ccc(C)cc2)cc1
InChI:
InChI=1S/C21H26O8S2/c1-15-5-9-17(10-6-15)30(22,23)26-13-19-20(29-21(3,4)28-19)14-27-31(24,25)18-11-7-16(2)8-12-18/h5-12,19-20H,13-14H2,1-4H3/t19-,20-/m1/s1
Key Properties
Melting Point
91-92 °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 | 470.57 g/mol | CAS Common Chemistry |
| 470.56500000000017 g/mol | RDKit | |
| 470.10690979199995 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(OCC1OC(OC1COS(=O)(=O)C2=CC=C(C=C2)C)(C)C)C3=CC=C(C=C3)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H26O8S2/c1-15-5-9-17(10-6-15)30(22,23)26-13-19-20(29-21(3,4)28-19)14-27-31(24,25)18-11-7-16(2)8-12-18/h5-12,19-20H,13-14H2,1-4H3/t19-,20-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KPFDKWNWYAXRNJ-WOJBJXKFSA-N | CAS Common Chemistry |
| Melting Point | 91-92 °C | CAS Common Chemistry |
| Name | 1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, 4,5-bis(4-methylbenzenesulfonate), (4R,5R)- | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 105.20000000000002 Ų | RDKit |
| LogP | 2.9343400000000015 | RDKit |
| Molar Refractivity | 112.45860000000005 | RDKit |
