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Molecule
Hesperidin Methylchalcone
CAS: 24292-52-2 · C29H36O15
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24292-52-2
- Molecular Formula
- C29H36O15
- Molecular Mass
- 624.59 g/mol
Identifiers
CAS Registry Number
24292-52-2
SMILES
COc1ccc(/C=C/C(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2OC)cc1O
InChI Key
FDHNLHLOJLLXDH-JIYHLSBYSA-N
InChI
InChI=1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3/b6-4+/t12-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1
Names and Synonyms
- Hesperidin Methylchalcone Synonym
- 2-Propen-1-one, 1-[4-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2-hydroxy-6-methoxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-, (2E)- Synonym
- Chalcone, 2′,3,4′-trihydroxy-4,6′-dimethoxy-, 4′-[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside] Synonym
- 2-Propen-1-one, 1-[4-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2-hydroxy-6-methoxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-, (E)- Synonym
- (2E)-1-[4-[[6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2-hydroxy-6-methoxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-2-propen-1-one Synonym
- Hesperidin methylchalcone Synonym
- Hesperitin methylchalkon Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 624.59 g/mol | CAS Common Chemistry |
| 624.5920000000002 g/mol | RDKit | |
| 624.592 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC=C(OC)C(O)=C1)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC | CAS Common Chemistry |
| InChI | InChI=1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3/b6-4+/t12-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FDHNLHLOJLLXDH-JIYHLSBYSA-N | CAS Common Chemistry |
| Name | Hesperidin methylchalcone | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 234.28999999999996 Ų | RDKit |
| 234.29 Ų | RDKit | |
| LogP | -0.9584000000000006 | RDKit |
| -0.9584 | RDKit | |
| Molar Refractivity | 148.29889999999997 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4828 | RDKit |
| 0.48 | chempirical lib | |
| Exact Mass | 624.2054204519999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 624.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C29H36O15.
