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Molecule
Digitoxose
CAS: 527-52-6 · C6H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 527-52-6
- Molecular Formula
- C6H12O4
- Molecular Mass
- 148.16 g/mol
Identifiers
CAS Registry Number
527-52-6
SMILES
C[C@@H](O)[C@@H](O)[C@@H](O)CC=O
InChI Key
JWFRNGYBHLBCMB-NGJCXOISSA-N
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
Names and Synonyms
- Digitoxose Synonym
- D-ribo-Hexose, 2,6-dideoxy- Synonym
- Digitoxose Synonym
- 2,6-Dideoxy-D-ribo-hexose Synonym
- D-Digitoxose Synonym
- 2,6-Dideoxy-D-altrose Synonym
- (+)-Digitoxose Synonym
- NSC 87513 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.16 g/mol | CAS Common Chemistry |
| 148.158 g/mol | RDKit | |
| Canonical SMILES | O=CCC(O)C(O)C(O)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=JWFRNGYBHLBCMB-NGJCXOISSA-N | CAS Common Chemistry |
| Melting Point | 112 °C | CAS Common Chemistry |
| Name | Digitoxose | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.75999999999999 Ų | RDKit |
| 77.76 Ų | RDKit | |
| LogP | -1.3220000000000005 | RDKit |
| -1.322 | RDKit | |
| Molar Refractivity | 34.37539999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 148.073558864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 148.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O4.
