8-hydroxy-5-(1-hydroxy-3-methyl-5,8-dioxo-5,8-dihydronaphthalen-2-yl)-6-methyl-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 305005
• Molecular Formular: C22H14O6
• Molecular Mass: 374.34296
• Monoisotopic Mass: 374.07903817
• SMILES: c1c(c(c2c(c1O)C(=O)C=CC2=O)c1c(cc2c(c1O)C(=O)C=CC2=O)C)C
• Canonical SMILES: O=C1C=CC(=O)c2c1cc(C)c(c2O)c1c(C)cc(c2c1C(=O)C=CC2=O)O
• InChI: InChI=1S/C22H14O6/c1-9-7-11-12(23)3-4-13(24)19(11)22(28)18(9)17-10(2)8-16(27)20-14(25)5-6-15(26)21(17)20/h3-8,27-28H,1-2H3
• InChIKey: OEEOHKZVBKYMBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxy-5-(1-hydroxy-3-methyl-5,8-dioxo-5,8-dihydronaphthalen-2-yl)-6-methyl-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: isodiospyrin
• Synonyms: (R)axial-Isodiospyrin; Isodiospyrin

Database IDs

• CAS Number: 20175-84-2

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.3773117
• LogD (pH = 7.4): 4.07236
• Log P: 4.3823276
• Molar Refractivity: 105.4888 cm^3
• Polarizability: 39.02686 Å^3
• Polar Surface Area: 108.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 7.432155

PROPERTIES

Physical Property

• Apperance: Red powder

Product Information

• Purity: 96.0