Back to Search
6,7,4′-Trihydroxyisoflavone
CAS: 17817-31-1 | C15H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17817-31-1
Molecular Formula:
C15H10O5
Molecular Mass:
270.24 g/mol
Names and Synonyms:
6,7,4′-Trihydroxyisoflavone
4H-1-Benzopyran-4-one, 6,7-dihydroxy-3-(4-hydroxyphenyl)-
Isoflavone, 4′,6,7-trihydroxy-
6,7-Dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
4′,6,7-Trihydroxyisoflavone
6,7,4′-Trihydroxyisoflavone
6-Hydroxydaidzein
Desmethylglycitein
Identifiers:
SMILES:
O=c1c(-c2ccc(O)cc2)coc2cc(O)c(O)cc12
InChI:
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18H
Key Properties
Melting Point
322 °C (decomp)
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 | 270.24 g/mol | CAS Common Chemistry |
| 270.05282342000004 g/mol | RDKit | |
| Canonical SMILES | O=C1C(=COC2=CC(O)=C(O)C=C12)C=3C=CC(O)=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18H | CAS Common Chemistry |
| InChI Key | InChIKey=GYLUFQJZYAJQDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 322 °C (decomp) | CAS Common Chemistry |
| Name | 6,7,4′-Trihydroxyisoflavone | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 90.9 Ų | RDKit |
| LogP | 2.5768000000000013 | RDKit |
| Molar Refractivity | 72.91440000000001 | RDKit |
