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Molecule
Desmethoxyyangonin
CAS: 15345-89-8 · C14H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15345-89-8
- Molecular Formula
- C14H12O3
- Molecular Mass
- 228.25 g/mol
Identifiers
CAS Registry Number
15345-89-8
SMILES
COc1cc(/C=C/c2ccccc2)oc(=O)c1
InChI Key
DKKJNZYHGRUXBS-BQYQJAHWSA-N
InChI
InChI=1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+
Names and Synonyms
- Desmethoxyyangonin Common Name
- 2H-Pyran-2-one, 4-methoxy-6-[(1E)-2-phenylethenyl]- Synonym
- 2H-Pyran-2-one, 4-methoxy-6-styryl-, (E)- Synonym
- 2H-Pyran-2-one, 4-methoxy-6-(2-phenylethenyl)-, (E)- Synonym
- Yangonin, demethoxy- Synonym
- 4-Methoxy-6-[(1E)-2-phenylethenyl]-2H-pyran-2-one Synonym
- trans-5,6-Dehydrokawain Synonym
- 5,6-Dehydrokawain Synonym
- Demethoxyyangonin Synonym
- 5,6-Dehydrokavain Synonym
- Desmethoxyyangonin Synonym
- NSC 112161 Synonym
- NSC 68686 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.25 g/mol | CAS Common Chemistry |
| 228.24699999999999 g/mol | RDKit | |
| 228.247 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Desmethoxyyangonin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(C=CC=2C=CC=CC2)=CC(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+ | CAS Common Chemistry |
| InChI Key | InChIKey=DKKJNZYHGRUXBS-BQYQJAHWSA-N | CAS Common Chemistry |
| Melting Point | 133-134 °C | CAS Common Chemistry |
| Name | Desmethoxyyangonin | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.44 Ų | RDKit |
| 35.53 Ų | chempirical lib | |
| LogP | 2.8188000000000004 | RDKit |
| 2.8188 | RDKit | |
| Molar Refractivity | 66.90000000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 228.078644244 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.
External Resources
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MW = 228.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12O3.
