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Molecule
Isoliquiritin Apioside
CAS: 120926-46-7 · C26H30O13
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120926-46-7
- Molecular Formula
- C26H30O13
- Molecular Mass
- 550.51 g/mol
Identifiers
CAS Registry Number
120926-46-7
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 Key
VMMVZVPAYFZNBM-KVFWHIKKSA-N
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
Names and Synonyms
- Isoliquiritin Apioside Synonym
- 2-Propen-1-one, 3-[4-[(2-O-D-apio-β-D-furanosyl-β-D-glucopyranosyl)oxy]phenyl]-1-(2,4-dihydroxyphenyl)-, (2E)- Synonym
- 2-Propen-1-one, 3-[4-[(2-O-D-apio-β-D-furanosyl-β-D-glucopyranosyl)oxy]phenyl]-1-(2,4-dihydroxyphenyl)-, (E)- Synonym
- (2E)-3-[4-[(2-O-D-Apio-β-D-furanosyl-β-D-glucopyranosyl)oxy]phenyl]-1-(2,4-dihydroxyphenyl)-2-propen-1-one Synonym
- Neolicuroside Synonym
- Isoliquiritin apioside Synonym
- Isoliquiritigenin-4′-O-apiosyl(1→2)glucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 550.51 g/mol | CAS Common Chemistry |
| 550.5130000000004 g/mol | RDKit | |
| 550.513 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 |
| 215.83 Ų | RDKit | |
| LogP | -1.3624999999999994 | RDKit |
| -1.3625 | RDKit | |
| Molar Refractivity | 130.6219 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4231 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 550.1686410199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 550.51 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C26H30O13.
