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Chrysophanol 8-O-Β-D-Glucopyranoside
CAS: 13241-28-6 | C21H20O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13241-28-6
Molecular Formula:
C21H20O9
Molecular Mass:
416.38 g/mol
Names and Synonyms:
Chrysophanol 8-O-Β-D-Glucopyranoside
9,10-Anthracenedione, 8-(β-D-glucopyranosyloxy)-1-hydroxy-3-methyl-
Glucopyranoside, 8-hydroxy-6-methyl-1-anthraquinonyl, β-D-
Glucopyranoside, 8-hydroxy-6-methyl-1-anthraquinonyl
Anthraquinone, 8-(β-D-glucopyranosyloxy)-1-hydroxy-3-methyl-
8-(β-D-Glucopyranosyloxy)-1-hydroxy-3-methyl-9,10-anthracenedione
Chrysophanol-8-mono-β-D-glucoside
O-β-D-Glucopyranosylchrysophanol
Chrysophanol 8-O-β-D-glucopyranoside
Chrysophanol-8-β-D-glucoside
Pulmatin
Chrysophanol 8-O-glucoside
Identifiers:
SMILES:
Cc1cc(O)c2c(c1)C(=O)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O
InChI:
InChI=1S/C21H20O9/c1-8-5-10-14(11(23)6-8)18(26)15-9(16(10)24)3-2-4-12(15)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,20-,21-/m1/s1
Key Properties
Melting Point
110 °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 | 416.38 g/mol | CAS Common Chemistry |
| 416.3820000000001 g/mol | RDKit | |
| 416.1107322199999 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=C(OC3OC(CO)C(O)C(O)C3O)C2C(=O)C4=C(O)C=C(C=C14)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H20O9/c1-8-5-10-14(11(23)6-8)18(26)15-9(16(10)24)3-2-4-12(15)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,20-,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WMMOMSNMMDMSRB-JNHRPPPUSA-N | CAS Common Chemistry |
| Melting Point | 110 °C | CAS Common Chemistry |
| Name | Chrysophanol 8-O-β-D-glucopyranoside | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 153.75 Ų | RDKit |
| LogP | -0.3452800000000007 | RDKit |
| Molar Refractivity | 100.54600000000003 | RDKit |
