(2S,3R,4S,5S,6R)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 304116
• Molecular Formular: C26H32O11
• Molecular Mass: 520.52568
• Monoisotopic Mass: 520.19446184
• SMILES: c1(c(ccc(c1)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(c(cc1)O)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)OC
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C26H32O11/c1-32-18-7-12(3-5-16(18)28)24-14-10-35-25(15(14)11-34-24)13-4-6-17(19(8-13)33-2)36-26-23(31)22(30)21(29)20(9-27)37-26/h3-8,14-15,20-31H,9-11H2,1-2H3/t14-,15-,20-,21-,22+,23-,24+,25+,26-/m1/s1
• InChIKey: QLJNETOQFQXTLI-JKUDBEEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: (-)-Pinoresinol 4-O-glucoside

Database IDs

• CAS Number: 41607-20-9

CALCULATED PROPERTIES

• Acid pKa: 9.908522
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): 0.0096746115
• LogD (pH = 7.4): 0.008355673
• Log P: 0.009691454
• Molar Refractivity: 127.2446 cm^3
• Polarizability: 50.87121 Å^3
• Polar Surface Area: 156.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder
• Optical Rotation: -84

Product Information

• Purity: 97.0