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Molecule
Isoquercitrin
CAS: 21637-25-2 · C21H20O12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21637-25-2
- Molecular Formula
- C21H20O12
- Molecular Mass
- 464.38 g/mol
Identifiers
CAS Registry Number
21637-25-2
SMILES
O=c1c(O[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChI Key
OPJZLUXFQFQYAI-GNPVFZCLSA-N
InChI
InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1
Names and Synonyms
- Isoquercitrin Synonym
- 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-(β-D-glucofuranosyloxy)-5,7-dihydroxy- Synonym
- Flavone, 3,3′,4′,5,7-pentahydroxy-, 3-β-D-glucofuranoside Synonym
- 2-(3,4-Dihydroxyphenyl)-3-(β-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one Synonym
- Quercetin 3-(β-D-glucofuranoside) Synonym
- Isoquercitrin Synonym
- Isoquercitroside Synonym
- Isotrifoliin Synonym
- Quercetin 3-O-β-D-glucofuranoside Synonym
- Isoquercitrozide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 464.38 g/mol | CAS Common Chemistry |
| 464.3790000000002 g/mol | RDKit | |
| 464.379 g/mol | RDKit | |
| Canonical SMILES | O=C1C(OC2OC(C(O)CO)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/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OPJZLUXFQFQYAI-GNPVFZCLSA-N | CAS Common Chemistry |
| Melting Point | 226 °C | CAS Common Chemistry |
| Name | Isoquercitrin | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 210.51 Ų | RDKit |
| 206.6 Ų | chempirical lib | |
| LogP | -0.5388999999999995 | RDKit |
| -0.5389 | RDKit | |
| Molar Refractivity | 108.97439999999997 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...
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 = 464.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H20O12.
