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Molecule
Isorhamnetin 3-O-Glucoside
CAS: 5041-82-7 · C22H22O12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5041-82-7
- Molecular Formula
- C22H22O12
- Molecular Mass
- 478.41 g/mol
Identifiers
CAS Registry Number
5041-82-7
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 Key
CQLRUIIRRZYHHS-LFXZADKFSA-N
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
Names and Synonyms
- Isorhamnetin 3-O-Glucoside Synonym
- 4H-1-Benzopyran-4-one, 3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)- Synonym
- Isorhamnetin 3-glucoside Synonym
- Flavone, 3,4′,5,7-tetrahydroxy-3′-methoxy-, 3-β-D-glucopyranoside Synonym
- Glucopyranoside, isorhamnetin-3, β-D- Synonym
- 3-(β-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one Synonym
- Isorhamnetin 3-β-D-glucoside Synonym
- Isorhamnetin 3-β-D-glucopyranoside Synonym
- Isorhamnetin 3-O-β-D-glucopyranoside Synonym
- Isorhamnetin 3-O-β-D-glucoside Synonym
- Isorhamnetin 3-D-glucoside Synonym
- 3,4′,5,7-Tetrahydroxy-3′-methoxyflavone 3-β-D-glucopyranoside Synonym
- 3′-O-Methylquercetin 3-glucoside Synonym
- 3,5,7,4′-Tetrahydroxy-3′-methoxyflavone 3-β-D-glucoside Synonym
- Isorhamnetin 3-O-β-glucoside Synonym
- Isorhamnetin 3-O-glucoside Synonym
- 5,7,4′-Trihydroxy-3′-methoxyflavone 3-O-β-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 478.41 g/mol | CAS Common Chemistry |
| 478.4060000000001 g/mol | RDKit | |
| 478.406 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 |
| 195.6 Ų | chempirical lib | |
| LogP | -0.23589999999999983 | RDKit |
| -0.2359 | RDKit | |
| Molar Refractivity | 113.86160000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3182 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 478.11112614399985 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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40
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.
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MW = 478.41 g/mol. Edit any field — others recompute live.
