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Retusin (Flavonol)
CAS: 1245-15-4 | C19H18O7
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1245-15-4
Molecular Formula:
C19H18O7
Molecular Mass:
358.35 g/mol
Names and Synonyms:
Retusin (Flavonol)
4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxy-
Flavone, 5-hydroxy-3,3′,4′,7-tetramethoxy-
2-(3,4-Dimethoxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-1-benzopyran-4-one
Retusin (Ariocarpus)
Retusine
Quercetin 3,7,3′,4′-tetramethyl ether
Retusin
3,3′,4′,7-Tetramethylquercetin
5-Hydroxy-3,3′,4′,7-tetramethoxyflavone
5-Hydroxy-3,7,3′,4′-tetramethoxyflavone
NSC 61837
NSC 618937
Quercetin 3,3′,4′,7-O-tetramethyl ether
3,3′,4′,7-Tetra-O-methylquercetin
2-(3,4-Dimethoxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one
Identifiers:
SMILES:
COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1
InChI:
InChI=1S/C19H18O7/c1-22-11-8-12(20)16-15(9-11)26-18(19(25-4)17(16)21)10-5-6-13(23-2)14(7-10)24-3/h5-9,20H,1-4H3
Key Properties
Melting Point
159-160 °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 | 358.35 g/mol | CAS Common Chemistry |
| 358.3460000000001 g/mol | RDKit | |
| 358.105252916 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Retusin_(flavonol) | CAS Common Chemistry |
| Canonical SMILES | O=C1C(OC)=C(OC=2C=C(OC)C=C(O)C12)C=3C=CC(OC)=C(OC)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H18O7/c1-22-11-8-12(20)16-15(9-11)26-18(19(25-4)17(16)21)10-5-6-13(23-2)14(7-10)24-3/h5-9,20H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HHGPYJLEJGNWJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159-160 °C | CAS Common Chemistry |
| Name | 5-Hydroxy-3,7,3′,4′-tetramethoxyflavone | CAS Common Chemistry |
| Retusin (flavonol) | CAS Common Chemistry | |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 87.36000000000001 Ų | RDKit |
| LogP | 3.200000000000001 | RDKit |
| Molar Refractivity | 95.79280000000003 | RDKit |
