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Molecule
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
Identifiers
CAS Registry Number
14941-08-3
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 Key
NLAWPKPYBMEWIR-SKYQDXIQSA-N
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
Names and Synonyms
- Poncirin Common Name
- 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)- Synonym
- Poncirin Synonym
- 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)- Synonym
- Neohesperidoside, isosakuranetin-7 Synonym
- (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 Synonym
- Isosakuranetin 7-neohesperidoside Synonym
- 5,7-Dihydroxy-4′-methoxyflavanone, 7-(2-O-α-L-rhamnopyranosyl-β-D-glucopyranoside) Synonym
- 5,7-Dihydroxy-4′-methoxyflavanone 7-neohesperidoside Synonym
- Isosakuranetin 7-O-β-neohesperidoside Synonym
- Isosakuranetin-7-O-β-D-neohesperidoside Synonym
- 4′-O-Methylnaringin Synonym
- Poncerin Synonym
- Citrifoliol-7-O-neohesperidoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 594.57 g/mol | CAS Common Chemistry |
| 594.5660000000001 g/mol | RDKit | |
| 594.566 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 |
| 214.06 Ų | RDKit | |
| LogP | -0.8621999999999994 | RDKit |
| -0.8622 | RDKit | |
| Molar Refractivity | 139.03409999999994 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5357 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 594.1948557679999 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 = 594.57 g/mol. Edit any field — others recompute live.
