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Molecule
3-(Β-D-Glucopyranosyloxy)-1,7-Dihydroxy-2,8-Dimethoxy-6-Methyl-9,10-Anthracenedione
CAS: 129025-96-3 · C23H24O12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 129025-96-3
- Molecular Formula
- C23H24O12
- Molecular Mass
- 492.43 g/mol
Identifiers
CAS Registry Number
129025-96-3
SMILES
COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1O)C(=O)c1c(cc(C)c(O)c1OC)C2=O
InChI Key
LQYQYAJWKXDTHR-PHVGODQESA-N
InChI
InChI=1S/C23H24O12/c1-7-4-8-13(22(33-3)14(7)25)17(28)12-9(15(8)26)5-10(21(32-2)18(12)29)34-23-20(31)19(30)16(27)11(6-24)35-23/h4-5,11,16,19-20,23-25,27,29-31H,6H2,1-3H3/t11-,16-,19+,20-,23-/m1/s1
Names and Synonyms
- 3-(Β-D-Glucopyranosyloxy)-1,7-Dihydroxy-2,8-Dimethoxy-6-Methyl-9,10-Anthracenedione Synonym
- 9,10-Anthracenedione, 3-(β-D-glucopyranosyloxy)-1,7-dihydroxy-2,8-dimethoxy-6-methyl- Synonym
- 3-(β-D-Glucopyranosyloxy)-1,7-dihydroxy-2,8-dimethoxy-6-methyl-9,10-anthracenedione Synonym
- Glucoaurantio-obtusin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 492.43 g/mol | CAS Common Chemistry |
| 492.4330000000004 g/mol | RDKit | |
| 492.433 g/mol | RDKit | |
| InChI Key | InChIKey=LQYQYAJWKXDTHR-PHVGODQESA-N | CAS Common Chemistry |
| Canonical SMILES | O=C1C2=CC(OC3OC(CO)C(O)C(O)C3O)=C(OC)C(O)=C2C(=O)C=4C(OC)=C(O)C(=CC14)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H24O12/c1-7-4-8-13(22(33-3)14(7)25)17(28)12-9(15(8)26)5-10(21(32-2)18(12)29)34-23-20(31)19(30)16(27)11(6-24)35-23/h4-5,11,16,19-20,23-25,27,29-31H,6H2,1-3H3/t11-,16-,19+,20-,23-/m1/s1 | CAS Common Chemistry |
| Name | 3-(β-D-Glucopyranosyloxy)-1,7-dihydroxy-2,8-dimethoxy-6-methyl-9,10-anthracenedione | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 192.43999999999997 Ų | RDKit |
| 192.44 Ų | RDKit | |
| LogP | -0.6224800000000004 | RDKit |
| -0.6225 | RDKit | |
| Molar Refractivity | 115.31480000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3913 | RDKit |
| 0.39 | chempirical lib | |
| Exact Mass | 492.12677620799985 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
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| 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 = 492.43 g/mol. Edit any field — others recompute live.
