(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

• ChemBase ID: 304737
• Molecular Formular: C25H30O11
• Molecular Mass: 506.4991
• Monoisotopic Mass: 506.17881178
• SMILES: [C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OCCc1ccc(c(c1)O)OC)O)O)OC(=O)/C=C/c1cc(c(cc1)O)OC)CO
• Canonical SMILES: OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O)O
• InChI: InChI=1S/C25H30O11/c1-32-18-7-4-15(11-17(18)28)9-10-34-25-23(31)22(30)24(20(13-26)35-25)36-21(29)8-5-14-3-6-16(27)19(12-14)33-2/h3-8,11-12,20,22-28,30-31H,9-10,13H2,1-2H3/b8-5+/t20-,22-,23-,24-,25-/m1/s1
• InChIKey: ZSTDWUNTJMTTBI-PMTAATDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• IUPAC Traditional name: (2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Database IDs

• CAS Number: 136055-64-6

CALCULATED PROPERTIES

• Acid pKa: 9.627332
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): 1.835107
• LogD (pH = 7.4): 1.8325869
• Log P: 1.8351392
• Molar Refractivity: 126.4981 cm^3
• Polarizability: 49.61476 Å^3
• Polar Surface Area: 164.37 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder