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Molecule
Puerarin
CAS: 3681-99-0 · C21H20O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3681-99-0
- Molecular Formula
- C21H20O9
- Molecular Mass
- 416.38 g/mol
Identifiers
CAS Registry Number
3681-99-0
SMILES
O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12
InChI Key
HKEAFJYKMMKDOR-VPRICQMDSA-N
InChI
InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
Names and Synonyms
- Puerarin Common Name
- 4H-1-Benzopyran-4-one, 8-β-D-glucopyranosyl-7-hydroxy-3-(4-hydroxyphenyl)- Synonym
- Puerarin Synonym
- 8-β-D-Glucopyranosyl-7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- NPI 031G Synonym
- Kakonein Synonym
- Daidzein 8-C-glucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 416.38 g/mol | CAS Common Chemistry |
| 416.38200000000006 g/mol | RDKit | |
| 416.382 g/mol | RDKit | |
| 446.297 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Puerarin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=COC=2C1=CC=C(O)C2C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HKEAFJYKMMKDOR-VPRICQMDSA-N | CAS Common Chemistry |
| Melting Point | 187 °C (decomp) | CAS Common Chemistry |
| Name | Puerarin | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 160.82 Ų | RDKit |
| 147.68 Ų | chempirical lib | |
| LogP | 0.3860999999999998 | RDKit |
| 0.3861 | RDKit | |
| Molar Refractivity | 103.9698 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.3 | chempirical lib | |
| Exact Mass | 416.11073221999993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 416.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H20O9.
