3-{4-hydroxy-3-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]phenyl}propane-1,2-diol

• ChemBase ID: 306219
• Molecular Formular: C18H20O4
• Molecular Mass: 300.349
• Monoisotopic Mass: 300.13615912
• SMILES: c1c(c(cc(c1)CC(CO)O)c1cc(ccc1O)CC=C)O
• Canonical SMILES: C=CCc1ccc(c(c1)c1cc(ccc1O)CC(CO)O)O
• InChI: InChI=1S/C18H20O4/c1-2-3-12-4-6-17(21)15(9-12)16-10-13(5-7-18(16)22)8-14(20)11-19/h2,4-7,9-10,14,19-22H,1,3,8,11H2
• InChIKey: ORPULAPYNPMMAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-hydroxy-3-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]phenyl}propane-1,2-diol
• IUPAC Traditional name: 3-{4-hydroxy-3-[2-hydroxy-5-(prop-2-en-1-yl)phenyl]phenyl}propane-1,2-diol
• Synonyms: Magnolignan A

Database IDs

• CAS Number: 93673-81-5

CALCULATED PROPERTIES

• Acid pKa: 8.912238
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 3.0027208
• LogD (pH = 7.4): 2.989789
• Log P: 3.0028877
• Molar Refractivity: 86.9767 cm^3
• Polarizability: 34.45976 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil