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Molecule
Hesperetin 7-Glucoside
CAS: 31712-49-9 · C22H24O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31712-49-9
- Molecular Formula
- C22H24O11
- Molecular Mass
- 464.42 g/mol
Identifiers
CAS Registry Number
31712-49-9
SMILES
COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O
InChI Key
ADSYMQORONDIDD-ZJHVPRRPSA-N
InChI
InChI=1S/C22H24O11/c1-30-14-3-2-9(4-11(14)24)15-7-13(26)18-12(25)5-10(6-16(18)32-15)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,15,17,19-25,27-29H,7-8H2,1H3/t15-,17+,19+,20-,21+,22+/m0/s1
Names and Synonyms
- Hesperetin 7-Glucoside Common Name
- 4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (2S)- Synonym
- 4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)- Synonym
- Flavanone, 3′,5,7-trihydroxy-4′-methoxy-, 7-β-D-glucopyranoside Synonym
- Glucopyranoside, hesperetin-7, β-D- Synonym
- (2S)-7-(β-D-Glucopyranosyloxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one Synonym
- Hesperetin 7-glucoside Synonym
- Hesperetin 7-O-glucoside Synonym
- Hesperetin 7-O-β-D-glucopyranoside Synonym
- Hesperitin-7-β-D-glucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 464.42 g/mol | CAS Common Chemistry |
| 464.4230000000001 g/mol | RDKit | |
| 464.423 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(OC)C(O)=C4)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C22H24O11/c1-30-14-3-2-9(4-11(14)24)15-7-13(26)18-12(25)5-10(6-16(18)32-15)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,15,17,19-25,27-29H,7-8H2,1H3/t15-,17+,19+,20-,21+,22+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ADSYMQORONDIDD-ZJHVPRRPSA-N | CAS Common Chemistry |
| Melting Point | 206-207 °C | CAS Common Chemistry |
| Name | Hesperetin 7-glucoside | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 175.37 Ų | RDKit |
| LogP | -0.00840000000000063 | RDKit |
| -0.0084 | RDKit | |
| Molar Refractivity | 109.47730000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4091 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 464.1318615879999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 464.42 g/mol. Edit any field — others recompute live.
