2-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]-6-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]-4-(prop-2-en-1-yl)phenol

• ChemBase ID: 305116
• Molecular Formular: C27H26O3
• Molecular Mass: 398.49354
• Monoisotopic Mass: 398.18819469
• SMILES: c1cc(cc(c1O)c1c(c(cc(c1)CC=C)c1cc(c(cc1)O)CC=C)O)CC=C
• Canonical SMILES: C=CCc1cc(c2ccc(c(c2)CC=C)O)c(c(c1)c1cc(CC=C)ccc1O)O
• InChI: InChI=1S/C27H26O3/c1-4-7-18-10-12-26(29)23(14-18)24-16-19(8-5-2)15-22(27(24)30)20-11-13-25(28)21(17-20)9-6-3/h4-6,10-17,28-30H,1-3,7-9H2
• InChIKey: FAERQKZGOCHVNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]-6-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]-4-(prop-2-en-1-yl)phenol
• IUPAC Traditional name: 2-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]-6-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]-4-(prop-2-en-1-yl)phenol
• Synonyms: Simonsinol

Database IDs

• CAS Number: 155709-40-3

CALCULATED PROPERTIES

• Acid pKa: 8.431191
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 7.6522074
• LogD (pH = 7.4): 7.613582
• Log P: 7.652713
• Molar Refractivity: 125.135 cm^3
• Polarizability: 50.07942 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder