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Molecule
Quercetagetin
CAS: 90-18-6 · C15H10O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 90-18-6
- Molecular Formula
- C15H10O8
- Molecular Mass
- 318.24 g/mol
Identifiers
CAS Registry Number
90-18-6
SMILES
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12
InChI Key
ZVOLCUVKHLEPEV-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H
Names and Synonyms
- Quercetagetin Synonym
- 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy- Synonym
- Quercetagetin Synonym
- Flavone, 3,3′,4′,5,6,7-hexahydroxy- Synonym
- 2-(3,4-Dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4H-1-benzopyran-4-one Synonym
- 3,3′,4′,5,6,7-Hexahydroxyflavone Synonym
- 3,5,6,7,3′,4′-Hexahydroxyflavone Synonym
- 6-Hydroxyquercetin Synonym
- NSC 115916 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.24 g/mol | CAS Common Chemistry |
| 318.2370000000001 g/mol | RDKit | |
| 318.237 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Quercetagetin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(O)=C(OC2=CC(O)=C(O)C(O)=C12)C=3C=CC(O)=C(O)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H | CAS Common Chemistry |
| InChI Key | InChIKey=ZVOLCUVKHLEPEV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 315-318 °C | CAS Common Chemistry |
| Name | Quercetagetin | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 151.59 Ų | RDKit |
| 147.68 Ų | chempirical lib | |
| LogP | 1.6936000000000004 | RDKit |
| 1.6936 | RDKit | |
| Molar Refractivity | 77.90879999999999 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 318.03756727999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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
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MW = 318.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H10O8.
