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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
Names and Synonyms:
Ononin
4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-3-(4-methoxyphenyl)-
Ononin
7-(β-D-Glucopyranosyloxy)-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one
Formononetin 7-O-glucoside
Formononetin 7-O-β-D-glucopyranoside
7-(β-Glucosyloxy)-3-(4-methoxyphenyl)isoflavone
Formononetin 7-O-β-D-glucoside
Ononoside
Formononetin glucoside
Formononetin 7-glucoside
7-Hydroxy-4′-methoxyisoflavone-7-O-β-D-glucoside
Formononetin 7β-D-glucopyranoside
Formononetin-7-O-β-D-glycoside
Identifiers:
SMILES:
COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1
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
Key Properties
Melting Point
245 °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 | 430.41 g/mol | CAS Common Chemistry |
| 430.4090000000001 g/mol | RDKit | |
| 430.12638228399993 g/mol | RDKit | |
| 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 |
| LogP | 0.6472999999999999 | RDKit |
| Molar Refractivity | 108.86720000000003 | RDKit |
