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Molecule
Daidzin
CAS: 552-66-9 · C21H20O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 552-66-9
- Molecular Formula
- C21H20O9
- Molecular Mass
- 416.38 g/mol
Identifiers
CAS Registry Number
552-66-9
SMILES
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12
InChI Key
KYQZWONCHDNPDP-QNDFHXLGSA-N
InChI
InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
Names and Synonyms
- Daidzin Common Name
- 4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)- Synonym
- Daidzin Synonym
- 7-(β-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- Daidzein 7-glucoside Synonym
- 7,4′-Dihydroxyisoflavone 7-glucoside Synonym
- Daidzoside Synonym
- Daidzein 7-O-glucoside Synonym
- NPI 031D Synonym
- Daidzine 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/Daidzin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C12)C=4C=CC(O)=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KYQZWONCHDNPDP-QNDFHXLGSA-N | CAS Common Chemistry |
| Melting Point | 215-217 °C (decomp) | CAS Common Chemistry |
| Name | Daidzin | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 149.82 Ų | RDKit |
| 136.68 Ų | chempirical lib | |
| LogP | 0.34429999999999994 | RDKit |
| 0.3443 | RDKit | |
| Molar Refractivity | 103.98000000000002 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
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 416.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H20O9.
