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Molecule
3′-Hydroxypuerarin
CAS: 117060-54-5 · C21H20O10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 117060-54-5
- Molecular Formula
- C21H20O10
- Molecular Mass
- 432.38 g/mol
Identifiers
CAS Registry Number
117060-54-5
SMILES
O=c1c(-c2ccc(O)c(O)c2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12
InChI Key
GARZMRVWLORUSR-VPRICQMDSA-N
InChI
InChI=1S/C21H20O10/c22-6-14-17(27)18(28)19(29)21(31-14)15-12(24)4-2-9-16(26)10(7-30-20(9)15)8-1-3-11(23)13(25)5-8/h1-5,7,14,17-19,21-25,27-29H,6H2/t14-,17-,18+,19-,21+/m1/s1
Names and Synonyms
- 3′-Hydroxypuerarin Systematic Name
- 4H-1-Benzopyran-4-one, 3-(3,4-dihydroxyphenyl)-8-β-D-glucopyranosyl-7-hydroxy- Synonym
- 3-(3,4-Dihydroxyphenyl)-8-β-D-glucopyranosyl-7-hydroxy-4H-1-benzopyran-4-one Synonym
- 8-C-Glucosyl-7,3′,4′-trihydroxyisoflavone Synonym
- PG 1 Synonym
- NPI 031H Synonym
- 3′-Hydroxypuerarin 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 | |
| Canonical SMILES | O=C1C(=COC=2C1=CC=C(O)C2C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=C(O)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20O10/c22-6-14-17(27)18(28)19(29)21(31-14)15-12(24)4-2-9-16(26)10(7-30-20(9)15)8-1-3-11(23)13(25)5-8/h1-5,7,14,17-19,21-25,27-29H,6H2/t14-,17-,18+,19-,21+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GARZMRVWLORUSR-VPRICQMDSA-N | CAS Common Chemistry |
| Name | 3′-Hydroxypuerarin | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 181.04999999999998 Ų | RDKit |
| 181.05 Ų | RDKit | |
| 167.91 Ų | chempirical lib | |
| LogP | 0.09169999999999984 | RDKit |
| 0.0917 | RDKit | |
| Molar Refractivity | 105.63459999999999 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
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.
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MW = 432.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H20O10.
