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Digitoxose
CAS: 527-52-6 | C6H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
527-52-6
Molecular Formula:
C6H12O4
Molecular Weight:
148.158 g/mol
Names and Synonyms:
Digitoxose
D-ribo-Hexose, 2,6-dideoxy-
Digitoxose
2,6-Dideoxy-D-ribo-hexose
D-Digitoxose
2,6-Dideoxy-D-altrose
(+)-Digitoxose
NSC 87513
Identifiers:
SMILES:
C[C@@H](O)[C@@H](O)[C@@H](O)CC=O
InChI:
InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6-/m1/s1
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 148.16 g/mol | Legacy Database |
| cas-canonical-smile | O=CCC(O)C(O)C(O)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6-/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=JWFRNGYBHLBCMB-NGJCXOISSA-N None | Legacy Database |
| cas-melting-point | 112 °C None | Legacy Database |
| cas-name | Digitoxose None | Legacy Database |
| LogP | -1.3220000000000005 | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 77.75999999999999 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.37539999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.158 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.073558864 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
