Back to Search
Molecule
Kaempferide
CAS: 491-54-3 · C16H12O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 491-54-3
- Molecular Formula
- C16H12O6
- Molecular Mass
- 300.27 g/mol
Identifiers
CAS Registry Number
491-54-3
SMILES
COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1
InChI Key
SQFSKOYWJBQGKQ-UHFFFAOYSA-N
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
Names and Synonyms
- Kaempferide Synonym
- 4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-methoxyphenyl)- Synonym
- Kaempferide Synonym
- Flavone, 3,5,7-trihydroxy-4′-methoxy- Synonym
- 3,5,7-Trihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one Synonym
- 3,5,7-Trihydroxy-4′-methoxyflavone Synonym
- Kaempferol 4′-methyl ether Synonym
- Kaempferid Synonym
- 4′-O-Methylkaempferol Synonym
- 4′-Methylkaempferol Synonym
- 4′-Methoxykaempferol Synonym
- 5,7-Dihydroxy-4′-methoxyflavonol Synonym
- NSC 407294 Synonym
- Kaempferol 4′-O-methyl ether Synonym
- Kaempherol 4′-O-methyl ether Synonym
- 4′-O-Methylkaempherol Synonym
- 3,5,7-Trihydroxy-2-(4-methoxyphenyl)chromen-4-one Synonym
- 3,5,7-Trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.27 g/mol | CAS Common Chemistry |
| 300.266 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 |
| 100.13 Ų | RDKit | |
| 96.22 Ų | chempirical lib | |
| LogP | 2.5854000000000017 | RDKit |
| 2.5854 | RDKit | |
| Molar Refractivity | 79.46640000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 300.063388104 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 300.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H12O6.
