5,8-dihydroxy-2,3,6-trimethyl-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 205962
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: c12c(C(=O)C(=C(C1=O)C)C)c(c(cc2O)C)O
• Canonical SMILES: CC1=C(C)C(=O)c2c(C1=O)c(O)c(cc2O)C
• InChI: InChI=1S/C13H12O4/c1-5-4-8(14)9-10(11(5)15)13(17)7(3)6(2)12(9)16/h4,14-15H,1-3H3
• InChIKey: OUCGHLVGAZCZKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dihydroxy-2,3,6-trimethyl-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 5,8-dihydroxy-2,3,6-trimethylnaphthalene-1,4-dione

Database IDs

• PubChem SID: 164261872
• PubChem CID: 616091

CALCULATED PROPERTIES

• Acid pKa: 9.940656
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.491694
• LogD (pH = 7.4): 3.4904695
• Log P: 3.4917097
• Molar Refractivity: 63.9004 cm^3
• Polarizability: 23.516243 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds