(1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy}propane-1,3-diol

• ChemBase ID: 304683
• Molecular Formular: C20H24O7
• Molecular Mass: 376.40036
• Monoisotopic Mass: 376.15220311
• SMILES: c1(c(ccc(c1)/C=C/CO)O[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)CO)OC
• Canonical SMILES: OC/C=C/c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)CO
• InChI: InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20-/m1/s1
• InChIKey: FYEZJIXULOZDRT-FMEUAVTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy}propane-1,3-diol
• IUPAC Traditional name: (1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy}propane-1,3-diol
• Synonyms: threo-Guaiacylglycerol β-coniferyl ether

Database IDs

• CAS Number: 869799-76-8

CALCULATED PROPERTIES

• Acid pKa: 9.908705
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.503019
• LogD (pH = 7.4): 1.5017006
• Log P: 1.5030358
• Molar Refractivity: 101.1006 cm^3
• Polarizability: 39.005005 Å^3
• Polar Surface Area: 108.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil