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Molecule
Rubiadin 1-Methyl Ether
CAS: 7460-43-7 · C16H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7460-43-7
- Molecular Formula
- C16H12O4
- Molecular Mass
- 268.27 g/mol
Identifiers
CAS Registry Number
7460-43-7
SMILES
COc1c(C)c(O)cc2c1C(=O)c1ccccc1C2=O
InChI Key
NTBUBTCXACOEEC-UHFFFAOYSA-N
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
Names and Synonyms
- Rubiadin 1-Methyl Ether Common Name
- 9,10-Anthracenedione, 3-hydroxy-1-methoxy-2-methyl- Synonym
- Anthraquinone, 3-hydroxy-1-methoxy-2-methyl- Synonym
- 3-Hydroxy-1-methoxy-2-methyl-9,10-anthracenedione Synonym
- Rubiadin 1-methyl ether Synonym
- NSC 59063 Synonym
- 3-Hydroxy-1-methoxy-2-methylanthraquinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.27 g/mol | CAS Common Chemistry |
| 268.268 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 |
| 2.4846 | RDKit | |
| Molar Refractivity | 72.70280000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 268.073558864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 268.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H12O4.
