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Molecule
Quercetin
CAS: 117-39-5 · C15H10O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 117-39-5
- Molecular Formula
- C15H10O7
- Molecular Mass
- 302.24 g/mol
Identifiers
CAS Registry Number
117-39-5
SMILES
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChI Key
REFJWTPEDVJJIY-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
Names and Synonyms
- Quercetin Common Name
- 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy- Synonym
- Flavone, 3,3′,4′,5,7-pentahydroxy- Synonym
- Flavone, 3,4′,5,5′,7-pentahydroxy- Synonym
- 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one Synonym
- C.I. 75670 Synonym
- Meletin Synonym
- 3,5,7,3′,4′-Pentahydroxyflavone Synonym
- Quercetin Synonym
- Quercetine Synonym
- Quercetol Synonym
- Quertine Synonym
- Sophoretin Synonym
- Xanthaurine Synonym
- 3,3′,4′,5,7-Pentahydroxyflavone Synonym
- Cyanidelonon 1522 Synonym
- Quertin Synonym
- NSC 57655 Synonym
- NSC 9219 Synonym
- 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-benzopyran-4-one Synonym
- Corvitin Synonym
- Korvitin Synonym
- 3′-Hydroxykaempferol Synonym
- LDN 0052529 Synonym
- Lipoflavon Synonym
- 3,5,7-Trihydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one Synonym
- 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one Synonym
- 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.24 g/mol | CAS Common Chemistry |
| 302.23800000000006 g/mol | RDKit | |
| 302.238 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Quercetin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H | CAS Common Chemistry |
| InChI Key | InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 316.5 °C | CAS Common Chemistry |
| Name | Quercetin | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 131.36 Ų | RDKit |
| 127.45 Ų | chempirical lib | |
| LogP | 1.988 | RDKit |
| Molar Refractivity | 76.244 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 3 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 302.04265266 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 302.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H10O7.
