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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
Names and Synonyms:
Desmethoxyyangonin
2H-Pyran-2-one, 4-methoxy-6-[(1E)-2-phenylethenyl]-
2H-Pyran-2-one, 4-methoxy-6-styryl-, (E)-
2H-Pyran-2-one, 4-methoxy-6-(2-phenylethenyl)-, (E)-
Yangonin, demethoxy-
4-Methoxy-6-[(1E)-2-phenylethenyl]-2H-pyran-2-one
trans-5,6-Dehydrokawain
5,6-Dehydrokawain
Demethoxyyangonin
5,6-Dehydrokavain
Desmethoxyyangonin
NSC 112161
NSC 68686
Identifiers:
SMILES:
COc1cc(/C=C/c2ccccc2)oc(=O)c1
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+
Key Properties
Melting Point
133-134 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.25 g/mol | CAS Common Chemistry |
| 228.24699999999999 g/mol | RDKit | |
| 228.078644244 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 |
| LogP | 2.8188000000000004 | RDKit |
| Molar Refractivity | 66.90000000000002 | RDKit |
