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Molecule
Quercetagitrin
CAS: 548-75-4 · C21H20O13
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 548-75-4
- Molecular Formula
- C21H20O13
- Molecular Mass
- 480.38 g/mol
Identifiers
CAS Registry Number
548-75-4
SMILES
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12
InChI Key
IDTDRZPBDLMCLB-HSOQPIRZSA-N
InChI
InChI=1S/C21H20O13/c22-5-11-14(26)17(29)19(31)21(34-11)33-10-4-9-12(15(27)13(10)25)16(28)18(30)20(32-9)6-1-2-7(23)8(24)3-6/h1-4,11,14,17,19,21-27,29-31H,5H2/t11-,14-,17+,19-,21-/m1/s1
Names and Synonyms
- Quercetagitrin Common Name
- 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-3,5,6-trihydroxy- Synonym
- Quercetagitrin Synonym
- Quercetagetin 7-glucoside Synonym
- 2-(3,4-Dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-3,5,6-trihydroxy-4H-1-benzopyran-4-one Synonym
- Quercetagetin, 7-β-D-glucopyranoside Synonym
- Quercetagetin 7-D-glucoside Synonym
- Quercetagetin 7-β-D-glucoside Synonym
- Quercetagetin 7-O-glucoside Synonym
- Quercetagetin 7-O-β-D-glucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 480.38 g/mol | CAS Common Chemistry |
| 480.37800000000016 g/mol | RDKit | |
| 480.378 g/mol | RDKit | |
| Canonical SMILES | O=C1C(O)=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=C(O)C(O)=C12)C=4C=CC(O)=C(O)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20O13/c22-5-11-14(26)17(29)19(31)21(34-11)33-10-4-9-12(15(27)13(10)25)16(28)18(30)20(32-9)6-1-2-7(23)8(24)3-6/h1-4,11,14,17,19,21-27,29-31H,5H2/t11-,14-,17+,19-,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IDTDRZPBDLMCLB-HSOQPIRZSA-N | CAS Common Chemistry |
| Melting Point | 236-238 °C (decomp) @ Solvent: Pyridine, Water | CAS Common Chemistry |
| Name | Quercetagitrin | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 230.73999999999995 Ų | RDKit |
| 230.74 Ų | RDKit | |
| 226.83 Ų | chempirical lib | |
| LogP | -0.8333000000000004 | RDKit |
| -0.8333 | RDKit | |
| Molar Refractivity | 110.6392 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 480.09039069999983 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 = 480.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H20O13.
