1,3,6-trihydroxy-2-methyl-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 305631
• Molecular Formular: C15H10O5
• Molecular Mass: 270.2369
• Monoisotopic Mass: 270.05282342
• SMILES: c1c(cc2c(c1)C(=O)c1c(C2=O)cc(c(c1O)C)O)O
• Canonical SMILES: Oc1ccc2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)O)C
• InChI: InChI=1S/C15H10O5/c1-6-11(17)5-10-12(13(6)18)15(20)8-3-2-7(16)4-9(8)14(10)19/h2-5,16-18H,1H3
• InChIKey: JKJVBHYKKRDSPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,6-trihydroxy-2-methyl-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,3,6-trihydroxy-2-methylanthracene-9,10-dione
• Synonyms: 6-Hydroxyrubiadin

Database IDs

• CAS Number: 87686-86-0

CALCULATED PROPERTIES

• Acid pKa: 7.156309
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.161987
• LogD (pH = 7.4): 2.6617851
• Log P: 3.1714315
• Molar Refractivity: 72.1349 cm^3
• Polarizability: 26.916718 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Orange powder