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Molecule
Quercitrin
CAS: 522-12-3 · C21H20O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 522-12-3
- Molecular Formula
- C21H20O11
- Molecular Mass
- 448.38 g/mol
Identifiers
CAS Registry Number
522-12-3
SMILES
C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
InChI Key
OXGUCUVFOIWWQJ-HQBVPOQASA-N
InChI
InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
Names and Synonyms
- Quercitrin Common Name
- Quercetin 3-O-α-L-rhamnopyranoside Synonym
- NSC 9221 Synonym
- 4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy- Synonym
- Quercitrin Synonym
- 3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one Synonym
- C.I. 75720 Synonym
- 3,3′,4′,5,7-Pentahydroxyflavone 3-α-L-rhamnoside Synonym
- Quercetin 3-α-L-rhamnoside Synonym
- Quercimelin Synonym
- Quercitroside Synonym
- Quercetin 3-rhamnoside Synonym
- Quercetin 3-O-α-L-rhamnoside Synonym
- WA 17779 Synonym
- 3-O-α-L-Rhamnopyranosylquercetin Synonym
- Quercetin rhamnoside Synonym
- 5,7,3′,4′-Tetrahydroxyflavone 3-O-α-L-rhamnoside Synonym
- Quercetin 3-α-rhamnoside Synonym
- Quercetin 3-O-rhamnoside Synonym
- Quercetin 3-O-α-rhamnopyranoside Synonym
- Quercetin 3-O-α-rhamnoside Synonym
- Quercetin 3-rhamnopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 448.38 g/mol | CAS Common Chemistry |
| 448.38000000000017 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Quercitrin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OXGUCUVFOIWWQJ-HQBVPOQASA-N | CAS Common Chemistry |
| Melting Point | 170 °C | CAS Common Chemistry |
| Name | Quercitrin | 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 | 107.56260000000002 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...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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.
External Resources
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MW = 448.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H20O11.
