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Hesperidin
CAS: 520-26-3 | C28H34O15
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
520-26-3
Molecular Formula:
C28H34O15
Molecular Mass:
610.57 g/mol
Names and Synonyms:
Hesperidin
4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (2S)-
Hesperidin
4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)-
Flavanone, 3′,5,7-trihydroxy-4′-methoxy-, 7-(6-O-α-L-rhamnosyl-D-glucoside)
(2S)-7-[[6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
Cirantin
Hesperidoside
Hesperetin 7-rutinoside
Hesperidine
Hesperetin 7-rhamnoglucoside
NSC 44184
(2S)-Hesperidin
Atripliside B
Hesperetin 7-O-rutinoside
Hesperitin 7-O-rutinoside
Identifiers:
SMILES:
COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O
InChI:
InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
Key Properties
Melting Point
262 °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 | 610.57 g/mol | CAS Common Chemistry |
| 610.5650000000002 g/mol | RDKit | |
| 610.1897703879999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hesperidin | CAS Common Chemistry |
| Canonical SMILES | O=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(OC)C(O)=C5)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QUQPHWDTPGMPEX-QJBIFVCTSA-N | CAS Common Chemistry |
| Melting Point | 262 °C | CAS Common Chemistry |
| Name | Hesperidin | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 234.28999999999996 Ų | RDKit |
| LogP | -1.1566 | RDKit |
| Molar Refractivity | 140.6989 | RDKit |
