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Molecule
Ononin
CAS: 486-62-4 · C22H22O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 486-62-4
- Molecular Formula
- C22H22O9
- Molecular Mass
- 430.41 g/mol
Identifiers
CAS Registry Number
486-62-4
SMILES
COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1
InChI Key
MGJLSBDCWOSMHL-MIUGBVLSSA-N
InChI
InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
Names and Synonyms
- Ononin Synonym
- 4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-3-(4-methoxyphenyl)- Synonym
- Ononin Synonym
- 7-(β-D-Glucopyranosyloxy)-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one Synonym
- Formononetin 7-O-glucoside Synonym
- Formononetin 7-O-β-D-glucopyranoside Synonym
- 7-(β-Glucosyloxy)-3-(4-methoxyphenyl)isoflavone Synonym
- Formononetin 7-O-β-D-glucoside Synonym
- Ononoside Synonym
- Formononetin glucoside Synonym
- Formononetin 7-glucoside Synonym
- 7-Hydroxy-4′-methoxyisoflavone-7-O-β-D-glucoside Synonym
- Formononetin 7β-D-glucopyranoside Synonym
- Formononetin-7-O-β-D-glycoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 430.41 g/mol | CAS Common Chemistry |
| 430.4090000000001 g/mol | RDKit | |
| 430.409 g/mol | RDKit | |
| 460.324 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ononin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C12)C=4C=CC(OC)=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MGJLSBDCWOSMHL-MIUGBVLSSA-N | CAS Common Chemistry |
| Melting Point | 245 °C | CAS Common Chemistry |
| Name | Ononin | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 138.82000000000002 Ų | RDKit |
| 138.82 Ų | RDKit | |
| 125.68 Ų | chempirical lib | |
| LogP | 0.6472999999999999 | RDKit |
| 0.6473 | RDKit | |
| Molar Refractivity | 108.86720000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3182 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 430.12638228399993 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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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.
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MW = 430.41 g/mol. Edit any field — others recompute live.
