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Molecule
Emodin 1-O-Β-D-Glucopyranoside
CAS: 38840-23-2 · C21H20O10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38840-23-2
- Molecular Formula
- C21H20O10
- Molecular Mass
- 432.38 g/mol
Identifiers
CAS Registry Number
38840-23-2
SMILES
Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChI Key
ZXXFEBMBNPRRSI-JNHRPPPUSA-N
InChI
InChI=1S/C21H20O10/c1-7-2-9-15(18(27)14-10(16(9)25)4-8(23)5-11(14)24)12(3-7)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20-,21-/m1/s1
Names and Synonyms
- Emodin 1-O-Β-D-Glucopyranoside Synonym
- 9,10-Anthracenedione, 1-(β-D-glucopyranosyloxy)-6,8-dihydroxy-3-methyl- Synonym
- 1-(β-D-Glucopyranosyloxy)-6,8-dihydroxy-3-methyl-9,10-anthracenedione Synonym
- Emodin 1-β-D-glucopyranoside Synonym
- 1-O-β-D-Glucopyranosylemodin Synonym
- Emodin 1-O-β-D-glucopyranoside Synonym
- Emodin 1-β-glucoside Synonym
- Emodin 1-O-β-D-glucoside Synonym
- Emodin-1-O-glucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 432.38 g/mol | CAS Common Chemistry |
| 432.3810000000002 g/mol | RDKit | |
| 432.381 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=C(O)C=C(O)C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=C(C=C13)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H20O10/c1-7-2-9-15(18(27)14-10(16(9)25)4-8(23)5-11(14)24)12(3-7)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20-,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZXXFEBMBNPRRSI-JNHRPPPUSA-N | CAS Common Chemistry |
| Melting Point | 239-241 °C | CAS Common Chemistry |
| Name | Emodin 1-O-β-D-glucopyranoside | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 173.98 Ų | RDKit |
| LogP | -0.6396800000000004 | RDKit |
| -0.6397 | RDKit | |
| Molar Refractivity | 102.21080000000002 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.
