4-[(2S,3R)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-methylbutyl]-2-methoxyphenol

• ChemBase ID: 304064
• Molecular Formular: C20H26O4
• Molecular Mass: 330.41804
• Monoisotopic Mass: 330.18310931
• SMILES: c1c(c(cc(c1)C[C@@H]([C@@H](Cc1ccc(c(c1)OC)O)C)C)OC)O
• Canonical SMILES: COc1cc(ccc1O)C[C@H]([C@H](Cc1ccc(c(c1)OC)O)C)C
• InChI: InChI=1S/C20H26O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3/t13-,14+
• InChIKey: ADFOLUXMYYCTRR-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S,3R)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-methylbutyl]-2-methoxyphenol
• IUPAC Traditional name: 4-[(2S,3R)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-methylbutyl]-2-methoxyphenol
• Synonyms: 4,4'-Dihydroxy-3,3'-dimethoxylignan; Dihydroguaiaretic acid

Database IDs

• CAS Number: 66322-34-7

CALCULATED PROPERTIES

• Acid pKa: 9.9744
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.0502963
• LogD (pH = 7.4): 5.049162
• Log P: 5.050311
• Molar Refractivity: 95.5836 cm^3
• Polarizability: 37.061634 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0