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

• ChemBase ID: 305472
• Molecular Formular: C19H18O4
• Molecular Mass: 310.34382
• Monoisotopic Mass: 310.12050906
• SMILES: c1c(cc2c(c1)cc(o2)c1cc(c(c(c1)O)CC=C(C)C)O)O
• Canonical SMILES: CC(=CCc1c(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/h3-5,7-10,20-22H,6H2,1-2H3
• InChIKey: ZTGHWUWBQNCCOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-hydroxy-1-benzofuran-2-yl)-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol
• IUPAC Traditional name: 5-(6-hydroxy-1-benzofuran-2-yl)-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol
• Synonyms: Moracin C

Database IDs

• CAS Number: 69120-06-5

CALCULATED PROPERTIES

• Acid pKa: 8.502966
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.5170383
• LogD (pH = 7.4): 4.4842124
• Log P: 4.5174665
• Molar Refractivity: 90.0983 cm^3
• Polarizability: 36.474384 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0