(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

• ChemBase ID: 304911
• Molecular Formular: C40H42O12
• Molecular Mass: 714.75428
• Monoisotopic Mass: 714.26762678
• SMILES: [C@H]([C@@H](Cc1ccc(c(c1)OC)O)COC(=O)/C=C/c1ccc(c(c1)OC)O)(Cc1cc(c(cc1)O)OC)COC(=O)/C=C/c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)C[C@H]([C@@H](Cc1ccc(c(c1)OC)O)COC(=O)/C=C/c1ccc(c(c1)OC)O)COC(=O)/C=C/c1ccc(c(c1)OC)O
• InChI: InChI=1S/C40H42O12/c1-47-35-19-25(5-11-31(35)41)9-15-39(45)51-23-29(17-27-7-13-33(43)37(21-27)49-3)30(18-28-8-14-34(44)38(22-28)50-4)24-52-40(46)16-10-26-6-12-32(42)36(20-26)48-2/h5-16,19-22,29-30,41-44H,17-18,23-24H2,1-4H3/b15-9+,16-10+/t29-,30-/m0/s1
• InChIKey: MOFDLYLEJWQRHD-KYHQCPCQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• IUPAC Traditional name: (2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• Synonyms: Secoisolariciresinol 9,9'-diferulate; 9,9'-Di-O-(E)-feruloylsecoisolariciresinol

Database IDs

• CAS Number: 56973-66-1

CALCULATED PROPERTIES

• Acid pKa: 9.303051
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): 7.4781013
• LogD (pH = 7.4): 7.4727845
• Log P: 7.4781694
• Molar Refractivity: 195.3106 cm^3
• Polarizability: 74.924034 Å^3
• Polar Surface Area: 170.44 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder