2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol

• ChemBase ID: 129425
• Molecular Formular: C20H26O6
• Molecular Mass: 362.41684
• Monoisotopic Mass: 362.17293855
• SMILES: COc1c(ccc(c1)CC(CO)C(Cc1cc(c(cc1)O)OC)CO)O
• Canonical SMILES: OCC(C(Cc1ccc(c(c1)OC)O)CO)Cc1ccc(c(c1)OC)O
• InChI: InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3
• InChIKey: PUETUDUXMCLALY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol
• IUPAC Traditional name: secoisolariciresinol
• Synonyms: (-)-Secoisolariciresinol; Secoisolariciresinol

Database IDs

• CAS Number: 29388-59-8
• PubChem SID: 162223719
• PubChem CID: 586372; 65373
• CHEBI ID: 65004
• CHEMBL: 368347
• Wikipedia Title: Secoisolariciresinol

CALCULATED PROPERTIES

• Acid pKa: 9.963199
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.3328462
• LogD (pH = 7.4): 2.331682
• Log P: 2.3328612
• Molar Refractivity: 99.287 cm^3
• Polarizability: 38.320282 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true