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Poncirin
CAS: 14941-08-3 | C28H34O14
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
14941-08-3
Molecular Formula:
C28H34O14
Molecular Mass:
594.57 g/mol
Names and Synonyms:
Poncirin
4H-1-Benzopyran-4-one, 7-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-methoxyphenyl)-, (2S)-
Poncirin
4H-1-Benzopyran-4-one, 7-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-methoxyphenyl)-, (S)-
Neohesperidoside, isosakuranetin-7
(2S)-7-[[2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
Isosakuranetin 7-neohesperidoside
5,7-Dihydroxy-4′-methoxyflavanone, 7-(2-O-α-L-rhamnopyranosyl-β-D-glucopyranoside)
5,7-Dihydroxy-4′-methoxyflavanone 7-neohesperidoside
Isosakuranetin 7-O-β-neohesperidoside
Isosakuranetin-7-O-β-D-neohesperidoside
4′-O-Methylnaringin
Poncerin
Citrifoliol-7-O-neohesperidoside
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)cc1
InChI:
InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
Key Properties
Melting Point
210-211 °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 | 594.57 g/mol | CAS Common Chemistry |
| 594.5660000000001 g/mol | RDKit | |
| 594.1948557679999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Poncirin | 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=C5)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NLAWPKPYBMEWIR-SKYQDXIQSA-N | CAS Common Chemistry |
| Melting Point | 210-211 °C | CAS Common Chemistry |
| Name | Poncirin | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 214.05999999999997 Ų | RDKit |
| LogP | -0.8621999999999994 | RDKit |
| Molar Refractivity | 139.03409999999994 | RDKit |
