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Molecule
Zearalenone
CAS: 17924-92-4 · C18H22O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17924-92-4
- Molecular Formula
- C18H22O5
- Molecular Mass
- 318.37 g/mol
Identifiers
CAS Registry Number
17924-92-4
SMILES
C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1
InChI Key
MBMQEIFVQACCCH-QBODLPLBSA-N
InChI
InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1
Names and Synonyms
- Zearalenone Synonym
- 1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,5,6,9,10-hexahydro-14,16-dihydroxy-3-methyl-, (3S,11E)- Synonym
- 1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,5,6,9,10-hexahydro-14,16-dihydroxy-3-methyl-, (S)-(-)- Synonym
- Zearalenone Synonym
- 1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,5,6,9,10-hexahydro-14,16-dihydroxy-3-methyl-, [S-(E)]- Synonym
- (3S,11E)-3,4,5,6,9,10-Hexahydro-14,16-dihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1,7(8H)-dione Synonym
- (-)-Zearalenone Synonym
- trans-Zearalenone Synonym
- Mycotoxin F 2 Synonym
- 6-(10-Hydroxy-6-oxo-trans-1-undecenyl)-β-resorcylic acid lactone Synonym
- (S)-Zearalenone Synonym
- Toxin F2 Synonym
- (10S)-Zearalenone Synonym
- Zenone Synonym
- (S)-(-)-Zearalenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.37 g/mol | CAS Common Chemistry |
| 318.3690000000001 g/mol | RDKit | |
| 318.369 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Zearalenone | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(C)CCCC(=O)CCCC=CC=2C=C(O)C=C(O)C12 | CAS Common Chemistry |
| InChI | InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MBMQEIFVQACCCH-QBODLPLBSA-N | CAS Common Chemistry |
| Melting Point | 164.5 °C | CAS Common Chemistry |
| Name | Zearalenone | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.83 Ų | RDKit |
| LogP | 3.5796000000000032 | RDKit |
| 3.5796 | RDKit | |
| 3.3 | chempirical lib | |
| Molar Refractivity | 86.39210000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 318.1467238039999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 318.37 g/mol. Edit any field — others recompute live.
