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Isorhamnetin 3-O-Glucoside
CAS: 5041-82-7 | C22H22O12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5041-82-7
Molecular Formula:
C22H22O12
Molecular Mass:
478.41 g/mol
Names and Synonyms:
Isorhamnetin 3-O-Glucoside
4H-1-Benzopyran-4-one, 3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-
Isorhamnetin 3-glucoside
Flavone, 3,4′,5,7-tetrahydroxy-3′-methoxy-, 3-β-D-glucopyranoside
Glucopyranoside, isorhamnetin-3, β-D-
3-(β-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one
Isorhamnetin 3-β-D-glucoside
Isorhamnetin 3-β-D-glucopyranoside
Isorhamnetin 3-O-β-D-glucopyranoside
Isorhamnetin 3-O-β-D-glucoside
Isorhamnetin 3-D-glucoside
3,4′,5,7-Tetrahydroxy-3′-methoxyflavone 3-β-D-glucopyranoside
3′-O-Methylquercetin 3-glucoside
3,5,7,4′-Tetrahydroxy-3′-methoxyflavone 3-β-D-glucoside
Isorhamnetin 3-O-β-glucoside
Isorhamnetin 3-O-glucoside
5,7,4′-Trihydroxy-3′-methoxyflavone 3-O-β-glucopyranoside
Identifiers:
SMILES:
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChI:
InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1
Key Properties
Melting Point
165-167 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 478.41 g/mol | CAS Common Chemistry |
| 478.4060000000001 g/mol | RDKit | |
| 478.11112614399985 g/mol | RDKit | |
| 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(OC)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CQLRUIIRRZYHHS-LFXZADKFSA-N | CAS Common Chemistry |
| Melting Point | 165-167 °C | CAS Common Chemistry |
| Name | Isorhamnetin 3-O-glucoside | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 199.51 Ų | RDKit |
| LogP | -0.23589999999999983 | RDKit |
| Molar Refractivity | 113.86160000000001 | RDKit |
