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Molecule
Diosmetin 7-O-Β-D-Glucoside
CAS: 20126-59-4 · C22H22O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20126-59-4
- Molecular Formula
- C22H22O11
- Molecular Mass
- 462.41 g/mol
Identifiers
CAS Registry Number
20126-59-4
SMILES
COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O
InChI Key
WKUHPOMCLBLCOV-MIUGBVLSSA-N
InChI
InChI=1S/C22H22O11/c1-30-14-3-2-9(4-11(14)24)15-7-13(26)18-12(25)5-10(6-16(18)32-15)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1
Names and Synonyms
- Diosmetin 7-O-Β-D-Glucoside Common Name
- 4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)- Synonym
- Flavone, 3′,5,7-trihydroxy-4′-methoxy-, 7-β-D-glucopyranoside Synonym
- Diosmetin, 7-β-D-glucopyranoside Synonym
- Glucopyranoside, diosmetin-7, β-D- Synonym
- 7-(β-D-Glucopyranosyloxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one Synonym
- Diosmetol 7-glucoside Synonym
- 7-β-D-Glucopyranosyldiosmetol Synonym
- Diosmetin 7-O-β-D-glucopyranoside Synonym
- Diosmetin 7-O-glucoside Synonym
- 7-O-β-D-Glucopyranosyl-3′,5-dihydroxy-4′-methoxyflavone Synonym
- Diosmetin 7-glucoside Synonym
- Diosmetin 7-O-β-glucoside Synonym
- Diosmetin 7-O-β-D-glucoside Synonym
- 7-O-(β-D-Glucopyranosyl)diosmetine Synonym
- Eridictiol Synonym
- Thalassiolin D aglycon Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 462.41 g/mol | CAS Common Chemistry |
| 462.40700000000015 g/mol | RDKit | |
| 462.407 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(OC)=C(O)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H22O11/c1-30-14-3-2-9(4-11(14)24)15-7-13(26)18-12(25)5-10(6-16(18)32-15)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WKUHPOMCLBLCOV-MIUGBVLSSA-N | CAS Common Chemistry |
| Melting Point | 253-255 °C | CAS Common Chemistry |
| Name | Diosmetin 7-O-β-D-glucoside | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 179.28 Ų | RDKit |
| 175.37 Ų | chempirical lib | |
| LogP | 0.05849999999999955 | RDKit |
| 0.0585 | RDKit | |
| Molar Refractivity | 112.19680000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3182 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 462.1162115239999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 462.41 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H22O11.
