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Kaempferide
CAS: 491-54-3 | C16H12O6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
491-54-3
Molecular Formula:
C16H12O6
Molecular Mass:
300.27 g/mol
Names and Synonyms:
Kaempferide
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-methoxyphenyl)-
Kaempferide
Flavone, 3,5,7-trihydroxy-4′-methoxy-
3,5,7-Trihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
3,5,7-Trihydroxy-4′-methoxyflavone
Kaempferol 4′-methyl ether
Kaempferid
4′-O-Methylkaempferol
4′-Methylkaempferol
4′-Methoxykaempferol
5,7-Dihydroxy-4′-methoxyflavonol
NSC 407294
Kaempferol 4′-O-methyl ether
Kaempherol 4′-O-methyl ether
4′-O-Methylkaempherol
3,5,7-Trihydroxy-2-(4-methoxyphenyl)chromen-4-one
3,5,7-Trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Identifiers:
SMILES:
COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1
InChI:
InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3
Key Properties
Melting Point
227-229 °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 | 300.27 g/mol | CAS Common Chemistry |
| 300.266 g/mol | RDKit | |
| 300.063388104 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Kaempferide | CAS Common Chemistry |
| Canonical SMILES | O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SQFSKOYWJBQGKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 227-229 °C | CAS Common Chemistry |
| Name | Kaempferide | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 100.13000000000001 Ų | RDKit |
| LogP | 2.5854000000000017 | RDKit |
| Molar Refractivity | 79.46640000000001 | RDKit |
