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Molecule
Cynaroside
CAS: 5373-11-5 · C21H20O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5373-11-5
- Molecular Formula
- C21H20O11
- Molecular Mass
- 448.38 g/mol
Identifiers
CAS Registry Number
5373-11-5
SMILES
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
InChI Key
PEFNSGRTCBGNAN-QNDFHXLGSA-N
InChI
InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
Names and Synonyms
- Cynaroside Synonym
- 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-5-hydroxy- Synonym
- Cynaroside Synonym
- Luteolin, 7-β-D-glucopyranoside Synonym
- 2-(3,4-Dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-5-hydroxy-4H-1-benzopyran-4-one Synonym
- Glucoluteolin Synonym
- Luteoloside Synonym
- Luteolin 7-β-D-glucoside Synonym
- 7-Glucoluteolin Synonym
- Luteolin 7-O-β-D-glucoside Synonym
- Luteolin 7-glucoside Synonym
- Cinaroside Synonym
- 7-O-β-D-Glucosylluteolin Synonym
- 3′,4′,5,7-Tetrahydroxyflavone 7-β-D-glucopyranoside Synonym
- Luteolin 7-O-β-D-glucopyranoside Synonym
- Nephrocizine Synonym
- Nephrocizin Synonym
- 7-(β-D-Glucosyloxy)-3′,4′,5-trihydroxyflavone Synonym
- 3′,4′,5-Trihydroxyflavone 7-O-β-D-glucopyranoside Synonym
- Luteolin 7-O-glucoside Synonym
- Luteolin 7-O-β-glucopyranoside Synonym
- Luteolin 7-O-β-glucoside Synonym
- Luteolin-7-O-4C1-β-D-glucoside Synonym
- Luteolin 7-O-glucopyranoside Synonym
- Luteoline-7-glucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 448.38 g/mol | CAS Common Chemistry |
| 448.3800000000001 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cynaroside | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=C(O)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PEFNSGRTCBGNAN-QNDFHXLGSA-N | CAS Common Chemistry |
| Melting Point | 258 °C | CAS Common Chemistry |
| Name | Luteolin 7-O-glucoside | CAS Common Chemistry |
| Cynaroside | CAS Common Chemistry | |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 190.27999999999997 Ų | RDKit |
| 190.28 Ų | RDKit | |
| 186.37 Ų | chempirical lib | |
| LogP | -0.24450000000000022 | RDKit |
| -0.2445 | RDKit | |
| Molar Refractivity | 107.3096 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 448.1005614599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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.
External Resources
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MW = 448.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H20O11.
