(2R,3S,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolane-3,4-diol

• ChemBase ID: 303980
• Molecular Formular: C20H24O8
• Molecular Mass: 392.39976
• Monoisotopic Mass: 392.14711773
• SMILES: [C@]1(Cc2ccc(c(c2)OC)O)([C@@]([C@H](OC1)c1ccc(c(c1)OC)O)(CO)O)O
• Canonical SMILES: COc1cc(ccc1O)C[C@@]1(O)CO[C@@H]([C@@]1(O)CO)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C20H24O8/c1-26-16-7-12(3-5-14(16)22)9-19(24)11-28-18(20(19,25)10-21)13-4-6-15(23)17(8-13)27-2/h3-8,18,21-25H,9-11H2,1-2H3/t18-,19-,20+/m1/s1
• InChIKey: ZTWZAVCISGQPJH-AQNXPRMDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolane-3,4-diol
• IUPAC Traditional name: (2R,3S,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolane-3,4-diol
• Synonyms: Vladinol A; Massoniresinol

Database IDs

• CAS Number: 96087-10-4

CALCULATED PROPERTIES

• Acid pKa: 9.702949
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 0.72466433
• LogD (pH = 7.4): 0.7225462
• Log P: 0.72469133
• Molar Refractivity: 99.5786 cm^3
• Polarizability: 39.047947 Å^3
• Polar Surface Area: 128.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.5