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Molecule
Liquiritin Apioside
CAS: 74639-14-8 · C26H30O13
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74639-14-8
- Molecular Formula
- C26H30O13
- Molecular Mass
- 550.51 g/mol
Identifiers
CAS Registry Number
74639-14-8
SMILES
O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc2)Oc2cc(O)ccc21
InChI Key
FTVKHUHJWDMWIR-DWMQJYMWSA-N
InChI
InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2/t17-,19+,20+,21-,22+,23-,24+,25-,26+/m0/s1
Names and Synonyms
- Liquiritin Apioside Common Name
- 4H-1-Benzopyran-4-one, 2-[4-[(2-O-D-apio-β-D-furanosyl-β-D-glucopyranosyl)oxy]phenyl]-2,3-dihydro-7-hydroxy-, (2S)- Synonym
- 4H-1-Benzopyran-4-one, 2-[4-[(2-O-D-apio-β-D-furanosyl-β-D-glucopyranosyl)oxy]phenyl]-2,3-dihydro-7-hydroxy-, (S)- Synonym
- (2S)-2-[4-[(2-O-D-Apio-β-D-furanosyl-β-D-glucopyranosyl)oxy]phenyl]-2,3-dihydro-7-hydroxy-4H-1-benzopyran-4-one Synonym
- Liquiritin apioside Synonym
- Liquiritigenin 4′-O-apiosyl-O-glucoside Synonym
- Liquiritigenin 4′-apiosyl(1→2)-glucoside Synonym
- Liquiritigenin-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 |
| 550.5130000000003 g/mol | RDKit | |
| 550.513 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4OC5OCC(O)(CO)C5O)C=C3)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2/t17-,19+,20+,21-,22+,23-,24+,25-,26+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FTVKHUHJWDMWIR-DWMQJYMWSA-N | CAS Common Chemistry |
| Name | Liquiritin apioside | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 204.82999999999998 Ų | RDKit |
| 204.83 Ų | RDKit | |
| LogP | -1.257699999999999 | RDKit |
| -1.2577 | RDKit | |
| Molar Refractivity | 127.9091 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 550.1686410199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
