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Neohesperidin
CAS: 13241-33-3 | C28H34O15
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13241-33-3
Molecular Formula:
C28H34O15
Molecular Mass:
610.57 g/mol
Names and Synonyms:
Neohesperidin
4H-1-Benzopyran-4-one, 7-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (2S)-
Neohesperidin
4H-1-Benzopyran-4-one, 7-[[2-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-(2-O-α-L-rhamnopyranosyl-β-D-glucopyranoside)
(2S)-7-[[2-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
Hesperetin 7-neohesperidoside
NSC 31048
(2S)-Neohesperidin
Hesperetin 7-O-neohesperidoside
Neohespirin
Identifiers:
SMILES:
COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1O
InChI:
InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
Key Properties
Melting Point
244 °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/Neohesperidin | CAS Common Chemistry |
| Canonical SMILES | O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(OC)C(O)=C5)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ARGKVCXINMKCAZ-UZRWAPQLSA-N | CAS Common Chemistry |
| Melting Point | 244 °C | CAS Common Chemistry |
| Name | Neohesperidin | 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 | -1.1566000000000003 | RDKit |
| Molar Refractivity | 140.69889999999995 | RDKit |
