4-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-dimethoxyphenol

• ChemBase ID: 109631
• Molecular Formular: C16H18O6
• Molecular Mass: 306.31052
• Monoisotopic Mass: 306.1103383
• SMILES: COc1cc(cc(OC)c1O)c1cc(OC)c(O)c(OC)c1
• Canonical SMILES: COc1cc(cc(c1O)OC)c1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C16H18O6/c1-19-11-5-9(6-12(20-2)15(11)17)10-7-13(21-3)16(18)14(8-10)22-4/h5-8,17-18H,1-4H3
• InChIKey: NRTOUGPMXLJETQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-dimethoxyphenol
• IUPAC Traditional name: 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-dimethoxyphenol
• Synonyms: HYDROCOERULIGNONE

Database IDs

• CAS Number: 612-69-1
• PubChem SID: 162095249
• PubChem CID: 256604

CALCULATED PROPERTIES

• Acid pKa: 8.986764
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.382515
• LogD (pH = 7.4): 2.3715746
• Log P: 2.3826554
• Molar Refractivity: 81.0088 cm^3
• Polarizability: 32.558147 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211955

MP Biomedicals Rare Chemical collection