[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

• ChemBase ID: 305404
• Molecular Formular: C30H32O9
• Molecular Mass: 536.56968
• Monoisotopic Mass: 536.2046326
• SMILES: [C@@H]1(Cc2ccc(c(c2)OC)O)[C@@H]([C@H](OC1)c1ccc(c(c1)OC)O)COC(=O)/C=C/c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)[C@H]1OC[C@@H]([C@@H]1COC(=O)/C=C/c1ccc(c(c1)OC)O)Cc1ccc(c(c1)OC)O
• InChI: InChI=1S/C30H32O9/c1-35-26-13-18(4-8-23(26)31)6-11-29(34)38-17-22-21(12-19-5-9-24(32)27(14-19)36-2)16-39-30(22)20-7-10-25(33)28(15-20)37-3/h4-11,13-15,21-22,30-33H,12,16-17H2,1-3H3/b11-6+/t21-,22-,30+/m0/s1
• InChIKey: NNFCVTSCCNBWCZ-QPDANWEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• IUPAC Traditional name: [(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• Synonyms: Lariciresinol ferulate; 9-O-Feruloyllariciresinol

Database IDs

• CAS Number: 60337-67-9

CALCULATED PROPERTIES

• Acid pKa: 9.504627
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 4.8779216
• LogD (pH = 7.4): 4.8745785
• Log P: 4.8779645
• Molar Refractivity: 145.2054 cm^3
• Polarizability: 55.967556 Å^3
• Polar Surface Area: 123.91 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder