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Molecule
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
Identifiers
CAS Registry Number
1245-15-4
SMILES
COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1
InChI Key
HHGPYJLEJGNWJA-UHFFFAOYSA-N
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
Names and Synonyms
- Retusin (Flavonol) Common Name
- 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxy- Synonym
- Flavone, 5-hydroxy-3,3′,4′,7-tetramethoxy- Synonym
- 2-(3,4-Dimethoxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-1-benzopyran-4-one Synonym
- Retusin (Ariocarpus) Synonym
- Retusine Synonym
- Quercetin 3,7,3′,4′-tetramethyl ether Synonym
- Retusin Synonym
- 3,3′,4′,7-Tetramethylquercetin Synonym
- 5-Hydroxy-3,3′,4′,7-tetramethoxyflavone Synonym
- 5-Hydroxy-3,7,3′,4′-tetramethoxyflavone Synonym
- NSC 61837 Synonym
- NSC 618937 Synonym
- Quercetin 3,3′,4′,7-O-tetramethyl ether Synonym
- 3,3′,4′,7-Tetra-O-methylquercetin Synonym
- 2-(3,4-Dimethoxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.35 g/mol | CAS Common Chemistry |
| 358.3460000000001 g/mol | RDKit | |
| 358.346 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 |
| 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 |
| 87.36 Ų | RDKit | |
| 83.45 Ų | chempirical lib | |
| LogP | 3.200000000000001 | RDKit |
| 3.2 | RDKit | |
| Molar Refractivity | 95.79280000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 358.105252916 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
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MW = 358.35 g/mol. Edit any field — others recompute live.
