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Liquiritin
CAS: 551-15-5 | C21H22O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
551-15-5
Molecular Formula:
C21H22O9
Molecular Mass:
418.40 g/mol
Names and Synonyms:
Liquiritin
4H-1-Benzopyran-4-one, 2-[4-(β-D-glucopyranosyloxy)phenyl]-2,3-dihydro-7-hydroxy-, (2S)-
Liquiritin
4H-1-Benzopyran-4-one, 2-[4-(β-D-glucopyranosyloxy)phenyl]-2,3-dihydro-7-hydroxy-, (S)-
(2S)-2-[4-(β-D-Glucopyranosyloxy)phenyl]-2,3-dihydro-7-hydroxy-4H-1-benzopyran-4-one
7-Hydroxyflavanone 4′-O-glucoside
Liquiritoside
4′,7-Dihydroxyflavanone 4′-β-D-glucoside
Likviritin
4′,7-Dihydroxyflavanone 4′-β-D-glucopyranoside
Liquiritigenin 4′-β-D-glucopyranoside
Identifiers:
SMILES:
O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)Oc2cc(O)ccc21
InChI:
InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1
Key Properties
Melting Point
208 °C @ Solvent: Ethanol
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 | 418.40 g/mol | CAS Common Chemistry |
| 418.39800000000014 g/mol | RDKit | |
| 418.12638228399993 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Liquiritin | CAS Common Chemistry |
| Canonical SMILES | O=C1C2=CC=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DEMKZLAVQYISIA-ZRWXNEIDSA-N | CAS Common Chemistry |
| Melting Point | 208 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Liquiritin | 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 | 2 | RDKit |
| Topological Polar Surface Area | 145.91000000000003 Ų | RDKit |
| LogP | 0.2773999999999996 | RDKit |
| Molar Refractivity | 101.26050000000002 | RDKit |
