4-[3-hydroxy-1,1-bis(4-hydroxy-3-methoxyphenyl)propan-2-yl]-2-methoxyphenol

• ChemBase ID: 129210
• Molecular Formular: C24H26O7
• Molecular Mass: 426.45904
• Monoisotopic Mass: 426.16785317
• SMILES: OCC(c1ccc(O)c(OC)c1)C(c1ccc(O)c(OC)c1)c1ccc(O)c(OC)c1
• Canonical SMILES: OCC(C(c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C24H26O7/c1-29-21-10-14(4-7-18(21)26)17(13-25)24(15-5-8-19(27)22(11-15)30-2)16-6-9-20(28)23(12-16)31-3/h4-12,17,24-28H,13H2,1-3H3
• InChIKey: YYZUHPNBYRRBOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-hydroxy-1,1-bis(4-hydroxy-3-methoxyphenyl)propan-2-yl]-2-methoxyphenol
• IUPAC Traditional name: quebecol
• Synonyms: Quebecol

Database IDs

• PubChem SID: 162223507
• PubChem CID: 56838437
• Wikipedia Title: Quebecol

CALCULATED PROPERTIES

• Acid pKa: 9.582875
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 3.4749804
• LogD (pH = 7.4): 3.472187
• Log P: 3.475016
• Molar Refractivity: 116.7724 cm^3
• Polarizability: 44.88498 Å^3
• Polar Surface Area: 108.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true