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Molecule
Vomitoxin
CAS: 51481-10-8 · C15H20O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 51481-10-8
- Molecular Formula
- C15H20O6
- Molecular Mass
- 296.32 g/mol
Identifiers
CAS Registry Number
51481-10-8
SMILES
CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@](C)([C@@]2(CO)[C@H](O)C1=O)[C@]31CO1
InChI Key
LINOMUASTDIRTM-QGRHZQQGSA-N
InChI
InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1
Names and Synonyms
- Vomitoxin Common Name
- Trichothec-9-en-8-one, 12,13-epoxy-3,7,15-trihydroxy-, (3α,7α)- Synonym
- Spiro[2,5-methano-1-benzoxepin-10,2′-oxirane], trichothec-9-en-8-one deriv. Synonym
- (3α,7α)-12,13-Epoxy-3,7,15-trihydroxytrichothec-9-en-8-one Synonym
- Vomitoxin Synonym
- Dehydronivalenol Synonym
- Deoxynivalenol Synonym
- 4-Deoxynivalenol Synonym
- 4-Desoxynivalenol Synonym
- DON Synonym
- NSC 269144 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.32 g/mol | CAS Common Chemistry |
| 296.3190000000001 g/mol | RDKit | |
| 296.319 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Vomitoxin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=CC2OC3C(O)CC(C)(C43OC4)C2(CO)C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LINOMUASTDIRTM-QGRHZQQGSA-N | CAS Common Chemistry |
| Melting Point | 151-153 °C | CAS Common Chemistry |
| Name | Deoxynivalenol | CAS Common Chemistry |
| Vomitoxin | CAS Common Chemistry | |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 99.52000000000001 Ų | RDKit |
| 99.52 Ų | RDKit | |
| 96.22 Ų | chempirical lib | |
| LogP | -0.8377000000000003 | RDKit |
| -0.8377 | RDKit | |
| Molar Refractivity | 70.36440000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 296.12598836 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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 = 296.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H20O6.
