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Molecule
6,7,4′-Trihydroxyisoflavone
CAS: 17817-31-1 · C15H10O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17817-31-1
- Molecular Formula
- C15H10O5
- Molecular Mass
- 270.24 g/mol
Identifiers
CAS Registry Number
17817-31-1
SMILES
O=c1c(-c2ccc(O)cc2)coc2cc(O)c(O)cc12
InChI Key
GYLUFQJZYAJQDI-UHFFFAOYSA-N
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
Names and Synonyms
- 6,7,4′-Trihydroxyisoflavone Synonym
- 4H-1-Benzopyran-4-one, 6,7-dihydroxy-3-(4-hydroxyphenyl)- Synonym
- Isoflavone, 4′,6,7-trihydroxy- Synonym
- 6,7-Dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- 4′,6,7-Trihydroxyisoflavone Synonym
- 6,7,4′-Trihydroxyisoflavone Synonym
- 6-Hydroxydaidzein Synonym
- Desmethylglycitein Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.24 g/mol | CAS Common Chemistry |
| 300.155 g/mol | chempirical lib | |
| 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 |
| 2.5768 | RDKit | |
| Molar Refractivity | 72.91440000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 270.05282342000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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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.
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MW = 270.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H10O5.
