3-{4-hydroxy-3-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]phenyl}propane-1,2-diol

• ChemBase ID: 306220
• Molecular Formular: C18H20O4
• Molecular Mass: 300.349
• Monoisotopic Mass: 300.13615912
• SMILES: c1c(c(cc(c1)CC(CO)O)c1cc(c(cc1)O)CC=C)O
• Canonical SMILES: C=CCc1cc(ccc1O)c1cc(ccc1O)CC(CO)O
• InChI: InChI=1S/C18H20O4/c1-2-3-14-10-13(5-7-17(14)21)16-9-12(4-6-18(16)22)8-15(20)11-19/h2,4-7,9-10,15,19-22H,1,3,8,11H2
• InChIKey: LHJCLTLPXXKFTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-hydroxy-3-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]phenyl}propane-1,2-diol
• IUPAC Traditional name: 3-{4-hydroxy-3-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]phenyl}propane-1,2-diol
• Synonyms: Magnolignan C

Database IDs

• CAS Number: 93697-42-8

CALCULATED PROPERTIES

• Acid pKa: 9.011551
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 3.002755
• LogD (pH = 7.4): 2.9924355
• Log P: 3.0028877
• Molar Refractivity: 86.9767 cm^3
• Polarizability: 34.454453 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil