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Molecule
Quercetin 7-O-Glucoside
CAS: 491-50-9 · C21H20O12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 491-50-9
- Molecular Formula
- C21H20O12
- Molecular Mass
- 464.38 g/mol
Identifiers
CAS Registry Number
491-50-9
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)cc(O)c12
InChI Key
BBFYUPYFXSSMNV-HMGRVEAOSA-N
InChI
InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
Names and Synonyms
- Quercetin 7-O-Glucoside Synonym
- 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-3,5-dihydroxy- Synonym
- Quercimeritrin Synonym
- 2-(3,4-Dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-3,5-dihydroxy-4H-1-benzopyran-4-one Synonym
- C.I. 75710 Synonym
- Quercimeritroside Synonym
- Quercetin 7-O-β-D-glucopyranoside Synonym
- Quercetin 7-β-D-glucopyranoside Synonym
- Quercetin 7-O-glucoside Synonym
- Quercetin 7-O-β-D-glucoside Synonym
- NSC 115917 Synonym
- Quercimetrin Synonym
- Quercetin 7-O-β-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 464.38 g/mol | CAS Common Chemistry |
| 464.37900000000013 g/mol | RDKit | |
| 464.379 g/mol | RDKit | |
| Canonical SMILES | O=C1C(O)=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=C(O)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BBFYUPYFXSSMNV-HMGRVEAOSA-N | CAS Common Chemistry |
| Melting Point | 248 °C | CAS Common Chemistry |
| Name | Quercetin 7-O-glucoside | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 210.50999999999996 Ų | RDKit |
| 210.51 Ų | RDKit | |
| 206.6 Ų | chempirical lib | |
| LogP | -0.5389000000000004 | RDKit |
| -0.5389 | RDKit | |
| Molar Refractivity | 108.9744 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 464.09547607999986 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 464.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H20O12.
