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Isoliquiritin Apioside
CAS: 120926-46-7 | C26H30O13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120926-46-7
Molecular Formula:
C26H30O13
Molecular Mass:
550.51 g/mol
Names and Synonyms:
Isoliquiritin Apioside
2-Propen-1-one, 3-[4-[(2-O-D-apio-β-D-furanosyl-β-D-glucopyranosyl)oxy]phenyl]-1-(2,4-dihydroxyphenyl)-, (2E)-
2-Propen-1-one, 3-[4-[(2-O-D-apio-β-D-furanosyl-β-D-glucopyranosyl)oxy]phenyl]-1-(2,4-dihydroxyphenyl)-, (E)-
(2E)-3-[4-[(2-O-D-Apio-β-D-furanosyl-β-D-glucopyranosyl)oxy]phenyl]-1-(2,4-dihydroxyphenyl)-2-propen-1-one
Neolicuroside
Isoliquiritin apioside
Isoliquiritigenin-4′-O-apiosyl(1→2)glucoside
Identifiers:
SMILES:
O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)cc1)c1ccc(O)cc1O
InChI:
InChI=1S/C26H30O13/c27-10-19-20(32)21(33)22(39-25-23(34)26(35,11-28)12-36-25)24(38-19)37-15-5-1-13(2-6-15)3-8-17(30)16-7-4-14(29)9-18(16)31/h1-9,19-25,27-29,31-35H,10-12H2/b8-3+/t19-,20-,21+,22-,23+,24-,25+,26-/m1/s1
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 | 550.51 g/mol | CAS Common Chemistry |
| 550.5130000000004 g/mol | RDKit | |
| 550.1686410199999 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC=C(OC2OC(CO)C(O)C(O)C2OC3OCC(O)(CO)C3O)C=C1)C4=CC=C(O)C=C4O | CAS Common Chemistry |
| InChI | InChI=1S/C26H30O13/c27-10-19-20(32)21(33)22(39-25-23(34)26(35,11-28)12-36-25)24(38-19)37-15-5-1-13(2-6-15)3-8-17(30)16-7-4-14(29)9-18(16)31/h1-9,19-25,27-29,31-35H,10-12H2/b8-3+/t19-,20-,21+,22-,23+,24-,25+,26-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VMMVZVPAYFZNBM-KVFWHIKKSA-N | CAS Common Chemistry |
| Name | Isoliquiritin apioside | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 215.82999999999998 Ų | RDKit |
| LogP | -1.3624999999999994 | RDKit |
| Molar Refractivity | 130.6219 | RDKit |
