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Molecule
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
Identifiers
CAS Registry Number
13241-28-6
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 Key
WMMOMSNMMDMSRB-JNHRPPPUSA-N
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
Names and Synonyms
- Chrysophanol 8-O-Β-D-Glucopyranoside Common Name
- 9,10-Anthracenedione, 8-(β-D-glucopyranosyloxy)-1-hydroxy-3-methyl- Synonym
- Glucopyranoside, 8-hydroxy-6-methyl-1-anthraquinonyl, β-D- Synonym
- Glucopyranoside, 8-hydroxy-6-methyl-1-anthraquinonyl Synonym
- Anthraquinone, 8-(β-D-glucopyranosyloxy)-1-hydroxy-3-methyl- Synonym
- 8-(β-D-Glucopyranosyloxy)-1-hydroxy-3-methyl-9,10-anthracenedione Synonym
- Chrysophanol-8-mono-β-D-glucoside Synonym
- O-β-D-Glucopyranosylchrysophanol Synonym
- Chrysophanol 8-O-β-D-glucopyranoside Synonym
- Chrysophanol-8-β-D-glucoside Synonym
- Pulmatin Synonym
- Chrysophanol 8-O-glucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 416.38 g/mol | CAS Common Chemistry |
| 416.3820000000001 g/mol | RDKit | |
| 416.382 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 |
| -0.3453 | RDKit | |
| Molar Refractivity | 100.54600000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 416.1107322199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 416.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H20O9.
