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Molecule
Isoliquiritin
CAS: 5041-81-6 · C21H22O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5041-81-6
- Molecular Formula
- C21H22O9
- Molecular Mass
- 418.40 g/mol
Identifiers
CAS Registry Number
5041-81-6
SMILES
O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccc(O)cc1O
InChI Key
YNWXJFQOCHMPCK-LXGDFETPSA-N
InChI
InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1
Names and Synonyms
- Isoliquiritin Synonym
- 2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-[4-(β-D-glucopyranosyloxy)phenyl]-, (2E)- Synonym
- Chalcone, 2′,4,4′-trihydroxy-, 4-β-D-glucopyranoside Synonym
- 2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-[4-(β-D-glucopyranosyloxy)phenyl]-, (E)- Synonym
- (2E)-1-(2,4-Dihydroxyphenyl)-3-[4-(β-D-glucopyranosyloxy)phenyl]-2-propen-1-one Synonym
- Isoliquiritin Synonym
- Isoliquiritoside Synonym
- 2′,4,4′-Trihydroxychalcone 4-(β-D-glucopyranoside) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 418.40 g/mol | CAS Common Chemistry |
| 418.39800000000014 g/mol | RDKit | |
| 418.398 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)C3=CC=C(O)C=C3O | CAS Common Chemistry |
| InChI | InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YNWXJFQOCHMPCK-LXGDFETPSA-N | CAS Common Chemistry |
| Melting Point | 185-186 °C (decomp) | CAS Common Chemistry |
| Name | Isoliquiritin | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 156.91 Ų | RDKit |
| LogP | 0.17259999999999942 | RDKit |
| 0.1726 | RDKit | |
| Molar Refractivity | 103.97330000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 418.12638228399993 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 = 418.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H22O9.
