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Molecule
Physcion 1-O-Β-D-Glucoside
CAS: 26296-54-8 · C22H22O10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26296-54-8
- Molecular Formula
- C22H22O10
- Molecular Mass
- 446.41 g/mol
Identifiers
CAS Registry Number
26296-54-8
SMILES
COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O
InChI Key
WLXGUTUUWXVZNM-DQMLXFRHSA-N
InChI
InChI=1S/C22H22O10/c1-8-3-10-16(19(27)15-11(17(10)25)5-9(30-2)6-12(15)24)13(4-8)31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3/t14-,18-,20+,21-,22-/m1/s1
Names and Synonyms
- Physcion 1-O-Β-D-Glucoside Synonym
- 9,10-Anthracenedione, 1-(β-D-glucopyranosyloxy)-8-hydroxy-6-methoxy-3-methyl- Synonym
- Physcionin Synonym
- 1-(β-D-Glucopyranosyloxy)-8-hydroxy-6-methoxy-3-methyl-9,10-anthracenedione Synonym
- Physcion 1-β-D-glucopyranoside Synonym
- 3-Methyl-6-methoxy-1,8-dihydroxyanthraquinone 1-glucoside Synonym
- Physcion 1-O-β-D-glucoside Synonym
- Physcion 1-O-β-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 446.41 g/mol | CAS Common Chemistry |
| 446.40800000000013 g/mol | RDKit | |
| 446.408 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC(OC)=CC(O)=C2C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=C(C=C13)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H22O10/c1-8-3-10-16(19(27)15-11(17(10)25)5-9(30-2)6-12(15)24)13(4-8)31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3/t14-,18-,20+,21-,22-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WLXGUTUUWXVZNM-DQMLXFRHSA-N | CAS Common Chemistry |
| Melting Point | 235 °C | CAS Common Chemistry |
| Name | Physcion 1-O-β-D-glucoside | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 162.98000000000002 Ų | RDKit |
| 162.98 Ų | RDKit | |
| LogP | -0.33668000000000053 | RDKit |
| -0.3367 | RDKit | |
| Molar Refractivity | 107.09800000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 446.12129690399985 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 = 446.41 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H22O10.
