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Hesperidin Methylchalcone
CAS: 24292-52-2 | C29H36O15
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24292-52-2
Molecular Formula:
C29H36O15
Molecular Mass:
624.59 g/mol
Names and Synonyms:
Hesperidin Methylchalcone
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)-
Chalcone, 2′,3,4′-trihydroxy-4,6′-dimethoxy-, 4′-[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside]
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)-
(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
Hesperidin methylchalcone
Hesperitin methylchalkon
Identifiers:
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:
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
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 | 624.59 g/mol | CAS Common Chemistry |
| 624.5920000000002 g/mol | RDKit | |
| 624.2054204519999 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 |
| LogP | -0.9584000000000006 | RDKit |
| Molar Refractivity | 148.29889999999997 | RDKit |
