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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
Names and Synonyms:
Hesperetin
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (2S)-
Flavanone, 3′,5,7-trihydroxy-4′-methoxy-
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)-
Hesperetin
(2S)-2,3-Dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
5,7,3′-Trihydroxy-4′-methoxyflavanone
3′,5,7-Trihydroxy-4′-methoxyflavanone
(S)-2,3-Dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
Hesperitin
Eriodictyol 4′-monomethyl ether
NSC 57654
(-)-Hesperetin
(2S)-5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
TCI-CA 05
Identifiers:
SMILES:
COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O
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
Key Properties
Melting Point
227.5 °C
CAS Common Chemistry
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 | 302.28 g/mol | CAS Common Chemistry |
| 302.28200000000004 g/mol | RDKit | |
| 302.079038168 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 |
| LogP | 2.518500000000001 | RDKit |
| Molar Refractivity | 76.74690000000001 | RDKit |
