6-[(6-hydroxy-2H-1,3-benzodioxol-5-yl)methyl]-2H-1,3-benzodioxol-5-ol

• ChemBase ID: 173626
• Molecular Formular: C15H12O6
• Molecular Mass: 288.25218
• Monoisotopic Mass: 288.0633881
• SMILES: c12c(cc(c(c1)Cc1c(cc3c(c1)OCO3)O)O)OCO2
• Canonical SMILES: Oc1cc2OCOc2cc1Cc1cc2OCOc2cc1O
• InChI: InChI=1S/C15H12O6/c16-10-4-14-12(18-6-20-14)2-8(10)1-9-3-13-15(5-11(9)17)21-7-19-13/h2-5,16-17H,1,6-7H2
• InChIKey: PMMQCXVUBOIIPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(6-hydroxy-2H-1,3-benzodioxol-5-yl)methyl]-2H-1,3-benzodioxol-5-ol
• IUPAC Traditional name: 6-[(6-hydroxy-2H-1,3-benzodioxol-5-yl)methyl]-2H-1,3-benzodioxol-5-ol
• Synonyms: Bis(5-hydroxy-1,3-benzodioxo6-yl)methane; 6,6'-Methylenebis-1,3-benzodioxol-5-ol

Database IDs

• CAS Number: 78188-48-4
• PubChem SID: 164229536
• PubChem CID: 10850868

CALCULATED PROPERTIES

• Acid pKa: 8.014522
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.7030578
• LogD (pH = 7.4): 2.6105354
• Log P: 2.7043762
• Molar Refractivity: 71.2908 cm^3
• Polarizability: 27.898918 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethylformamide
• Apperance: Pale Orange Solid

DETAILS

Toronto Research Chemicals - M303935

An antioxidant.

REFERENCES

• Mibu, N., et al.: Chem. Pharm. Bull., 48, 1810 (2000)