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Rel-(2R,5S)-2,5-Dihydroxy-1,4-Dioxane-2,5-Dimethanol
CAS: 62147-49-3 | C6H12O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62147-49-3
Molecular Formula:
C6H12O6
Molecular Mass:
180.16 g/mol
Names and Synonyms:
Rel-(2R,5S)-2,5-Dihydroxy-1,4-Dioxane-2,5-Dimethanol
1,4-Dioxane-2,5-dimethanol, 2,5-dihydroxy-, (2R,5S)-rel-
1,4-Dioxane-2,5-dimethanol, 2,5-dihydroxy-, trans-
rel-(2R,5S)-2,5-Dihydroxy-1,4-dioxane-2,5-dimethanol
Identifiers:
SMILES:
OC[C@@]1(O)CO[C@](O)(CO)CO1
InChI:
InChI=1/C6H12O6/c7-1-5(9)3-12-6(10,2-8)4-11-5/h7-10H,1-4H2/t5-,6+
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 | 180.16 g/mol | CAS Common Chemistry |
| 180.15599999999998 g/mol | RDKit | |
| 180.063388104 g/mol | RDKit | |
| Canonical SMILES | OCC1(O)OCC(O)(OC1)CO | CAS Common Chemistry |
| InChI | InChI=1/C6H12O6/c7-1-5(9)3-12-6(10,2-8)4-11-5/h7-10H,1-4H2/t5-,6+ | CAS Common Chemistry |
| InChI Key | InChIKey=KEQUNHIAUQQPAC-OLQVQODUNA-N | CAS Common Chemistry |
| Name | rel-(2R,5S)-2,5-Dihydroxy-1,4-dioxane-2,5-dimethanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 99.38000000000001 Ų | RDKit |
| LogP | -2.6049999999999995 | RDKit |
| Molar Refractivity | 35.9752 | RDKit |
