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Molecule
Hesperetin
CAS: 520-33-2 · C16H14O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 520-33-2
- Molecular Formula
- C16H14O6
- Molecular Mass
- 302.28 g/mol
Identifiers
CAS Registry Number
520-33-2
SMILES
COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O
InChI Key
AIONOLUJZLIMTK-AWEZNQCLSA-N
InChI
InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
Names and Synonyms
- Hesperetin Common Name
- 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (2S)- Synonym
- Flavanone, 3′,5,7-trihydroxy-4′-methoxy- Synonym
- 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)- Synonym
- Hesperetin Synonym
- (2S)-2,3-Dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one Synonym
- 5,7,3′-Trihydroxy-4′-methoxyflavanone Synonym
- 3′,5,7-Trihydroxy-4′-methoxyflavanone Synonym
- (S)-2,3-Dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one Synonym
- Hesperitin Synonym
- Eriodictyol 4′-monomethyl ether Synonym
- NSC 57654 Synonym
- (-)-Hesperetin Synonym
- (2S)-5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one Synonym
- TCI-CA 05 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.28 g/mol | CAS Common Chemistry |
| 302.28200000000004 g/mol | RDKit | |
| 302.282 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hesperetin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C(O)=C3)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AIONOLUJZLIMTK-AWEZNQCLSA-N | CAS Common Chemistry |
| Melting Point | 227.5 °C | CAS Common Chemistry |
| Name | Hesperetin | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 96.22000000000001 Ų | RDKit |
| 96.22 Ų | RDKit | |
| LogP | 2.518500000000001 | RDKit |
| 2.5185 | RDKit | |
| Molar Refractivity | 76.74690000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 302.079038168 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 |
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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 = 302.28 g/mol. Edit any field — others recompute live.
