[(2S,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

• ChemBase ID: 304915
• Molecular Formular: C32H36O11
• Molecular Mass: 596.62164
• Monoisotopic Mass: 596.22576197
• SMILES: [C@@H]1(Cc2cc(c(c(c2)OC)O)OC)[C@@H]([C@H](OC1)c1cc(c(c(c1)OC)O)OC)COC(=O)/C=C/c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(cc(c1O)OC)[C@H]1OC[C@@H]([C@@H]1COC(=O)/C=C/c1ccc(c(c1)OC)O)Cc1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C32H36O11/c1-37-24-11-18(6-8-23(24)33)7-9-29(34)42-17-22-21(10-19-12-25(38-2)30(35)26(13-19)39-3)16-43-32(22)20-14-27(40-4)31(36)28(15-20)41-5/h6-9,11-15,21-22,32-33,35-36H,10,16-17H2,1-5H3/b9-7+/t21-,22-,32+/m0/s1
• InChIKey: NTYDMYPTASSNQW-XMFFLOPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• IUPAC Traditional name: [(2S,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• Synonyms: 9-O-Feruloyl-5,5'-dimethoxylariciresinol

Database IDs

• CAS Number: 166322-14-1

CALCULATED PROPERTIES

• Acid pKa: 9.074169
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): 4.562507
• LogD (pH = 7.4): 4.5535326
• Log P: 4.562622
• Molar Refractivity: 158.1318 cm^3
• Polarizability: 61.045986 Å^3
• Polar Surface Area: 142.37 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder