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Neohesperidin Dihydrochalcone
CAS: 20702-77-6 | C28H36O15
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20702-77-6
Molecular Formula:
C28H36O15
Molecular Mass:
612.58 g/mol
Names and Synonyms:
Neohesperidin Dihydrochalcone
1-Propanone, 1-[4-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-
Glucopyranoside, 3,5-dihydroxy-4-(3-hydroxy-4-methoxyhydrocinnamoyl)phenyl 2-O-(6-deoxy-α-L-mannopyranosyl)-, β-D-
Glucopyranoside, 3,5-dihydroxy-4-(3-hydroxy-4-methoxyhydrocinnamoyl)phenyl 2-O-α-L-rhamnopyranosyl-
1-[4-[[2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-1-propanone
Neohesperidin dihydrochalcone
Neohesperidin DHC
Neohesperidine dihydrochalcone
NHDC
Neohesperidin DC
Citrosa
Identifiers:
SMILES:
COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O
InChI:
InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/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 | 612.58 g/mol | CAS Common Chemistry |
| 612.5810000000002 g/mol | RDKit | |
| 612.2054204519999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Neohesperidin_dihydrochalcone | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=C(O)C=C(OC2OC(CO)C(O)C(O)C2OC3OC(C)C(O)C(O)C3O)C=C1O)CCC4=CC=C(OC)C(O)=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ITVGXXMINPYUHD-CUVHLRMHSA-N | CAS Common Chemistry |
| Name | Neohesperidin dihydrochalcone | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 245.28999999999996 Ų | RDKit |
| LogP | -1.3420000000000003 | RDKit |
| Molar Refractivity | 142.69869999999995 | RDKit |
