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Rubiadin 1-Methyl Ether
CAS: 7460-43-7 | C16H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7460-43-7
Molecular Formula:
C16H12O4
Molecular Mass:
268.27 g/mol
Names and Synonyms:
Rubiadin 1-Methyl Ether
9,10-Anthracenedione, 3-hydroxy-1-methoxy-2-methyl-
Anthraquinone, 3-hydroxy-1-methoxy-2-methyl-
3-Hydroxy-1-methoxy-2-methyl-9,10-anthracenedione
Rubiadin 1-methyl ether
NSC 59063
3-Hydroxy-1-methoxy-2-methylanthraquinone
Identifiers:
SMILES:
COc1c(C)c(O)cc2c1C(=O)c1ccccc1C2=O
InChI:
InChI=1S/C16H12O4/c1-8-12(17)7-11-13(16(8)20-2)15(19)10-6-4-3-5-9(10)14(11)18/h3-7,17H,1-2H3
Key Properties
Melting Point
291 °C
CAS Common Chemistry
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 |
|---|
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 | 268.27 g/mol | CAS Common Chemistry |
| 268.268 g/mol | RDKit | |
| 268.073558864 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C3=C(OC)C(=C(O)C=C13)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O4/c1-8-12(17)7-11-13(16(8)20-2)15(19)10-6-4-3-5-9(10)14(11)18/h3-7,17H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NTBUBTCXACOEEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 291 °C | CAS Common Chemistry |
| Name | Rubiadin 1-methyl ether | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.6 Ų | RDKit |
| LogP | 2.4846200000000005 | RDKit |
| Molar Refractivity | 72.70280000000002 | RDKit |
