Back to Search
Molecule
Isoquercetin
CAS: 482-35-9 · C21H20O12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 482-35-9
- Molecular Formula
- C21H20O12
- Molecular Mass
- 464.38 g/mol
Identifiers
CAS Registry Number
482-35-9
SMILES
O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChI Key
OVSQVDMCBVZWGM-QSOFNFLRSA-N
InChI
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
Names and Synonyms
- Isoquercetin Synonym
- 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-(β-D-glucopyranosyloxy)-5,7-dihydroxy- Synonym
- Hirsutrin Synonym
- 2-(3,4-Dihydroxyphenyl)-3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one Synonym
- Quercetin 3-monoglucoside Synonym
- Quercetin 3-mono-D-glucoside Synonym
- Quercetin 3-β-D-glucoside Synonym
- Glucosyl-3-quercetin Synonym
- Quercetin 3-D-glucoside Synonym
- Quercetin 3-O-β-D-glucopyranoside Synonym
- Quercetin 3-β-D-glucopyranoside Synonym
- 3′,4′,5,7-Tetrahydroxyflavone-3-β-D-glucopyranoside Synonym
- 3-Glucosylquercetin Synonym
- Quercetin 3β-glucoside Synonym
- Quercetin 3β-O-glucoside Synonym
- Quercetol 3-monoglucoside Synonym
- Quercetol 3-glucoside Synonym
- Q 5 Synonym
- Quercetin 3-O-β-D-glucoside Synonym
- Quercetin 3-glucoside Synonym
- Isoquercetin Synonym
- Quercetin 3-O-glucopyranoside Synonym
- Quercetin 3-O-β-glucoside Synonym
- 3-O-β-D-Glucopyranosylquercetin Synonym
- Contigoside B Synonym
- Quercetin glucoside Synonym
- NSC 115918 Synonym
- Quercetin-3-β-glucopyranoside Synonym
- Isoquercetrin Synonym
- Quercetin-3-glucose Synonym
- Isoquercitrin Synonym
- Isoquercitroside Synonym
- Sanmelin Powder C 10 Synonym
- Quercetin 3-O-glucoside Synonym
- 3-β-D-Glucosylquercetin Synonym
- Sanmelin C 10 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 464.38 g/mol | CAS Common Chemistry |
| 464.37900000000025 g/mol | RDKit | |
| 464.379 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isoquercetin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(OC2OC(CO)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/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OVSQVDMCBVZWGM-QSOFNFLRSA-N | CAS Common Chemistry |
| Melting Point | 230 °C | CAS Common Chemistry |
| Name | Quercetin 3-glucoside | CAS Common Chemistry |
| Isoquercetin | 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 | 210.51 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
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 464.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H20O12.
