4-[(2S,3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol

• ChemBase ID: 305028
• Molecular Formular: C22H28O8
• Molecular Mass: 420.45292
• Monoisotopic Mass: 420.17841786
• SMILES: [C@@H]1(Cc2cc(c(c(c2)OC)O)OC)[C@@H]([C@H](OC1)c1cc(c(c(c1)OC)O)OC)CO
• Canonical SMILES: OC[C@H]1[C@H](CO[C@@H]1c1cc(OC)c(c(c1)OC)O)Cc1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C22H28O8/c1-26-16-6-12(7-17(27-2)20(16)24)5-14-11-30-22(15(14)10-23)13-8-18(28-3)21(25)19(9-13)29-4/h6-9,14-15,22-25H,5,10-11H2,1-4H3/t14-,15-,22+/m0/s1
• InChIKey: HBBWYJVDBFYNOP-AYSMAOOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S,3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol
• IUPAC Traditional name: 4-[(2S,3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol
• Synonyms: 5,5'-Dimethoxylariciresinol

Database IDs

• CAS Number: 116498-58-9

CALCULATED PROPERTIES

• Acid pKa: 9.150319
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.9898714
• LogD (pH = 7.4): 1.9823452
• Log P: 1.9899678
• Molar Refractivity: 110.12 cm^3
• Polarizability: 42.822716 Å^3
• Polar Surface Area: 106.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder