Table 2.
Computed Physicochemical Properties of Rubiadin
| Property | Value/Result |
|---|---|
| Common name | Rubiadin |
| Synonyms | 1,3-Dihydroxy-2-methylanthracene-9,10-dione; 9,10-anthracenedione-1,3-dihydroxy-2-methyl-Rubiadine |
| Category | Anthraquinone |
| IUPAC name | 1,3-Dihydroxy-2-methylanthracene-9,10-dione |
| Canonical SMILES | CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O |
| Molecular formula | C15H10O4 |
| Molecular weight | 254.06 g/mol |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 0 |
| Log P (partition coefficient value) | 0.809 (Predicted) |
| Molar refractivity | 68.83 |
| Topological polar surface area | 74.6 Å2 |
| Percent composition | C: 0.709, H: 0.040, O: 0.252 |
| XLogP3-AA | 3.1 |
| Molar mass | 254.05790880 Da |
| Monoisotopic mass | 254.05790880 Da |
| Heavy atom count | 19 |
| Formal charge | 0 |
| Complexity | 405 |
| Isotope atom count | 0 |
| Atom stereocenter count | 0 |
| Bond stereocenter count | 0 |
| Covalently bonded unit count | 1 |
| Canonicalized | 1 |
| Melting point | 290 °C |
| Boiling point | 527 °C |
| Appearance | Yellow needle shape |
| Solubility | Ethyl acetate |
| Density | 1.5 g/mL |
| Pka | 6.350 |
| Molar volume | 215.17 |
| Molecular polar surface area | 74.6 Å2 |
| Molecular 3D-polar SASA | 419.12 |
| Molecular SASA | 411.10 |
| Molar refraction | 72.28 cm3/mol |