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Molecule
Genistin
CAS: 529-59-9 · C21H20O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 529-59-9
- Molecular Formula
- C21H20O10
- Molecular Mass
- 432.38 g/mol
Identifiers
CAS Registry Number
529-59-9
SMILES
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
InChI Key
ZCOLJUOHXJRHDI-CMWLGVBASA-N
InChI
InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1
Names and Synonyms
- Genistin Synonym
- 4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)- Synonym
- Genistin Synonym
- 7-(β-D-Glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- Genistein, 7-β-D-glucopyranoside Synonym
- Genistoside Synonym
- Genistein 7-O-β-D-glucoside Synonym
- Genisteol 7-monoglucoside Synonym
- Genistein 7-O-glucoside Synonym
- Genistine Synonym
- 4′,5,7-Trihydroxyisoflavone 7-β-D-glucopyranoside Synonym
- Genistein 7-O-β-D-glucopyranoside Synonym
- Genistein 7-O-β-glucoside Synonym
- NSC 5112 Synonym
- 5,4′-Di-hydroxyisoflavone-7-O-β-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 432.38 g/mol | CAS Common Chemistry |
| 432.3810000000001 g/mol | RDKit | |
| 432.381 g/mol | RDKit | |
| 462.296 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Genistin | CAS Common Chemistry |
| Boiling Point | 256 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZCOLJUOHXJRHDI-CMWLGVBASA-N | CAS Common Chemistry |
| Melting Point | 259 °C (decomp) | CAS Common Chemistry |
| Name | Genistin | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 170.04999999999998 Ų | RDKit |
| 170.05 Ų | RDKit | |
| 156.91 Ų | chempirical lib | |
| LogP | 0.04989999999999978 | RDKit |
| 0.0499 | RDKit | |
| Molar Refractivity | 105.64480000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.3 | chempirical lib | |
| Exact Mass | 432.1056468399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
7
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 432.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H20O10.
