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Molecule
Quercetin 3,4′-Dimethyl Ether
CAS: 33429-83-3 · C17H14O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 33429-83-3
- Molecular Formula
- C17H14O7
- Molecular Mass
- 330.29 g/mol
Identifiers
CAS Registry Number
33429-83-3
SMILES
COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc1O
InChI Key
ZSPZNFOLWQEVQJ-UHFFFAOYSA-N
InChI
InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3
Names and Synonyms
- Quercetin 3,4′-Dimethyl Ether Systematic Name
- 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy- Synonym
- Flavone, 3′,5,7-trihydroxy-3,4′-dimethoxy- Synonym
- 5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4H-1-benzopyran-4-one Synonym
- 3,4′-Dimethoxy-3′,5,7-trihydroxyflavone Synonym
- Quercetin 3,4′-dimethyl ether Synonym
- 3,4′-Dimethylquercetin Synonym
- 5,7,3′-Trihydroxy-3,4′-dimethoxyflavone Synonym
- NSC 106970 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.29 g/mol | CAS Common Chemistry |
| 330.2920000000001 g/mol | RDKit | |
| 330.292 g/mol | RDKit | |
| Canonical SMILES | O=C1C(OC)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=C(O)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSPZNFOLWQEVQJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 232-233 °C | CAS Common Chemistry |
| Name | Quercetin 3,4′-dimethyl ether | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 109.36000000000001 Ų | RDKit |
| 109.36 Ų | RDKit | |
| 105.45 Ų | chempirical lib | |
| LogP | 2.5940000000000016 | RDKit |
| 2.594 | RDKit | |
| Molar Refractivity | 86.01840000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 330.073952788 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 330.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H14O7.
