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Molecule
Daidzein
CAS: 486-66-8 · C15H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 486-66-8
- Molecular Formula
- C15H10O4
- Molecular Mass
- 254.24 g/mol
Identifiers
CAS Registry Number
486-66-8
SMILES
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12
InChI Key
ZQSIJRDFPHDXIC-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
Names and Synonyms
- Daidzein Synonym
- 4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)- Synonym
- Daidzein Synonym
- Isoflavone, 4′,7-dihydroxy- Synonym
- 7-Hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- 4′,7-Dihydroxyisoflavone Synonym
- 7,4′-Dihydroxyisoflavone Synonym
- Daidzeol Synonym
- K 251b Synonym
- NPI 031E Synonym
- Isoaurostatin Synonym
- FW 635I-1 Synonym
- Daidzin aglycone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.24 g/mol | CAS Common Chemistry |
| 254.24099999999999 g/mol | RDKit | |
| 254.241 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Daidzein | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H | CAS Common Chemistry |
| InChI Key | InChIKey=ZQSIJRDFPHDXIC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 323 °C (decomp) | CAS Common Chemistry |
| Name | Daidzein | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 70.67 Ų | RDKit |
| LogP | 2.871200000000001 | RDKit |
| 2.8712 | RDKit | |
| Molar Refractivity | 71.24960000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 254.0579088 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.
External Resources
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MW = 254.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H10O4.
