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3-(Β-D-Glucopyranosyloxy)-1,7-Dihydroxy-2,8-Dimethoxy-6-Methyl-9,10-Anthracenedione
CAS: 129025-96-3 | C23H24O12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
129025-96-3
Molecular Formula:
C23H24O12
Molecular Mass:
492.43 g/mol
Names and Synonyms:
3-(Β-D-Glucopyranosyloxy)-1,7-Dihydroxy-2,8-Dimethoxy-6-Methyl-9,10-Anthracenedione
9,10-Anthracenedione, 3-(β-D-glucopyranosyloxy)-1,7-dihydroxy-2,8-dimethoxy-6-methyl-
3-(β-D-Glucopyranosyloxy)-1,7-dihydroxy-2,8-dimethoxy-6-methyl-9,10-anthracenedione
Glucoaurantio-obtusin
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 492.43 g/mol | CAS Common Chemistry |
| 492.4330000000004 g/mol | RDKit | |
| 492.12677620799985 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 |
| LogP | -0.6224800000000004 | RDKit |
| Molar Refractivity | 115.31480000000002 | RDKit |
