5-(6-hydroxy-1-benzofuran-2-yl)-2-[(1E)-3-methylbut-1-en-1-yl]benzene-1,3-diol

• ChemBase ID: 305464
• Molecular Formular: C19H18O4
• Molecular Mass: 310.34382
• Monoisotopic Mass: 310.12050906
• SMILES: c1c(cc2c(c1)cc(o2)c1cc(c(c(c1)O)/C=C/C(C)C)O)O
• Canonical SMILES: CC(/C=C/c1c(O)cc(cc1O)c1cc2c(o1)cc(cc2)O)C
• InChI: InChI=1S/C19H18O4/c1-11(2)3-6-15-16(21)7-13(8-17(15)22)18-9-12-4-5-14(20)10-19(12)23-18/h3-11,20-22H,1-2H3/b6-3+
• InChIKey: YVWWLJFWZOKLLA-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-hydroxy-1-benzofuran-2-yl)-2-[(1E)-3-methylbut-1-en-1-yl]benzene-1,3-diol
• IUPAC Traditional name: 5-(6-hydroxy-1-benzofuran-2-yl)-2-[(1E)-3-methylbut-1-en-1-yl]benzene-1,3-diol
• Synonyms: 5-(6-Hydroxybenzofuran-2-yl)-2- (3-methylbut-1-enyl)benzene-1,3-diol

Database IDs

• CAS Number: 936006-11-0

CALCULATED PROPERTIES

• Acid pKa: 8.628783
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.6435037
• LogD (pH = 7.4): 4.6187325
• Log P: 4.6438246
• Molar Refractivity: 90.3649 cm^3
• Polarizability: 36.554035 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 96.0