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Molecule
Aloe-Emodin 8-O-Β-D-Glucopyranoside
CAS: 33037-46-6 · C21H20O10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33037-46-6
- Molecular Formula
- C21H20O10
- Molecular Mass
- 432.38 g/mol
Identifiers
CAS Registry Number
33037-46-6
SMILES
O=C1c2cc(CO)cc(O)c2C(=O)c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc21
InChI Key
KIZBWUUJNJEYCM-JNHRPPPUSA-N
InChI
InChI=1S/C21H20O10/c22-6-8-4-10-14(11(24)5-8)18(27)15-9(16(10)25)2-1-3-12(15)30-21-20(29)19(28)17(26)13(7-23)31-21/h1-5,13,17,19-24,26,28-29H,6-7H2/t13-,17-,19+,20-,21-/m1/s1
Names and Synonyms
- Aloe-Emodin 8-O-Β-D-Glucopyranoside Common Name
- 9,10-Anthracenedione, 8-(β-D-glucopyranosyloxy)-1-hydroxy-3-(hydroxymethyl)- Synonym
- Glucopyranoside, 8-hydroxy-6-(hydroxymethyl)-1-anthraquinonyl, β-D- Synonym
- 8-(β-D-Glucopyranosyloxy)-1-hydroxy-3-(hydroxymethyl)-9,10-anthracenedione Synonym
- Aloe emodin 8-mono-β-D-glucoside Synonym
- 1-Hydroxy-3-hydroxymethyl-8-β-D-glucosyloxyanthraquinone Synonym
- Aloe emodin 8-monoglucoside Synonym
- Aloe emodin 8-glucoside Synonym
- Aloe-emodin 8-O-β-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 432.38 g/mol | CAS Common Chemistry |
| 432.3810000000001 g/mol | RDKit | |
| 432.381 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)CO | CAS Common Chemistry |
| InChI | InChI=1S/C21H20O10/c22-6-8-4-10-14(11(24)5-8)18(27)15-9(16(10)25)2-1-3-12(15)30-21-20(29)19(28)17(26)13(7-23)31-21/h1-5,13,17,19-24,26,28-29H,6-7H2/t13-,17-,19+,20-,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KIZBWUUJNJEYCM-JNHRPPPUSA-N | CAS Common Chemistry |
| Melting Point | 239-240 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Aloe-emodin 8-O-β-D-glucopyranoside | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 173.98 Ų | RDKit |
| LogP | -1.1614000000000009 | RDKit |
| -1.1614 | RDKit | |
| Molar Refractivity | 101.73179999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 432.1056468399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 432.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H20O10.
