2,3-dihydroxy-2,3-dimethoxy-1,2,3,4-tetrahydronaphthalene-1,4-dione

• ChemBase ID: 203931
• Molecular Formular: C12H12O6
• Molecular Mass: 252.22008
• Monoisotopic Mass: 252.0633881
• SMILES: C1(C(C(=O)c2c(C1=O)cccc2)(O)OC)(O)OC
• Canonical SMILES: COC1(O)C(=O)c2ccccc2C(=O)C1(O)OC
• InChI: InChI=1S/C12H12O6/c1-17-11(15)9(13)7-5-3-4-6-8(7)10(14)12(11,16)18-2/h3-6,15-16H,1-2H3
• InChIKey: GPQBFIMEIZOAEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxy-2,3-dimethoxy-1,2,3,4-tetrahydronaphthalene-1,4-dione
• IUPAC Traditional name: 2,3-dihydroxy-2,3-dimethoxynaphthalene-1,4-dione

Database IDs

• PubChem SID: 164259841
• PubChem CID: 3758218

CALCULATED PROPERTIES

• Acid pKa: 7.9726434
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9162368
• LogD (pH = 7.4): 0.8139258
• Log P: 0.91769576
• Molar Refractivity: 60.3768 cm^3
• Polarizability: 23.507366 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds