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Molecule
Quercetin 7-O-Rhamnoside
CAS: 22007-72-3 · C21H20O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22007-72-3
- Molecular Formula
- C21H20O11
- Molecular Mass
- 448.38 g/mol
Identifiers
CAS Registry Number
22007-72-3
SMILES
C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O
InChI Key
QPHXPNUXTNHJOF-XNFUJFQVSA-N
InChI
InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1
Names and Synonyms
- Quercetin 7-O-Rhamnoside Common Name
- 4H-1-Benzopyran-4-one, 7-[(6-deoxy-α-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy- Synonym
- Vincetoxicoside B Synonym
- 7-[(6-Deoxy-α-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4H-1-benzopyran-4-one Synonym
- 7-Rhamnosylquercetin Synonym
- Quercetin 7-rhamnoside Synonym
- Quercetin 7-O-rhamnoside Synonym
- Quercetol 7-O-rhamnoside Synonym
- Quercetin-7-α-L-rhamnoside Synonym
- Sophoretin-3-O-α-L-rhamnoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 448.38 g/mol | CAS Common Chemistry |
| 448.3800000000001 g/mol | RDKit | |
| Canonical SMILES | O=C1C(O)=C(OC2=CC(OC3OC(C)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=C(O)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QPHXPNUXTNHJOF-XNFUJFQVSA-N | CAS Common Chemistry |
| Melting Point | 174-175 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Quercetin 7-O-rhamnoside | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 190.27999999999997 Ų | RDKit |
| 190.28 Ų | RDKit | |
| 186.37 Ų | chempirical lib | |
| LogP | 0.4886999999999995 | RDKit |
| 0.4887 | RDKit | |
| Molar Refractivity | 107.56259999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 448.1005614599999 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 = 448.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H20O11.
