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Molecule
Hesperidin
CAS: 520-26-3 · C28H34O15
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 520-26-3
- Molecular Formula
- C28H34O15
- Molecular Mass
- 610.57 g/mol
Identifiers
CAS Registry Number
520-26-3
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 Key
QUQPHWDTPGMPEX-QJBIFVCTSA-N
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
Names and Synonyms
- Hesperidin Common Name
- Hesperidin Synonym
- 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)- Synonym
- 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)- Synonym
- Flavanone, 3′,5,7-trihydroxy-4′-methoxy-, 7-(6-O-α-L-rhamnosyl-D-glucoside) Synonym
- (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 Synonym
- Cirantin Synonym
- Hesperidoside Synonym
- Hesperetin 7-rutinoside Synonym
- Hesperidine Synonym
- Hesperetin 7-rhamnoglucoside Synonym
- NSC 44184 Synonym
- (2S)-Hesperidin Synonym
- Atripliside B Synonym
- Hesperetin 7-O-rutinoside Synonym
- Hesperitin 7-O-rutinoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 610.57 g/mol | CAS Common Chemistry |
| 610.5650000000002 g/mol | RDKit | |
| 610.565 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 |
| 234.29 Ų | RDKit | |
| LogP | -1.1566 | RDKit |
| Molar Refractivity | 140.6989 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5357 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 610.1897703879999 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 = 610.57 g/mol. Edit any field — others recompute live.
