(1S,2S)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2,3-triol

• ChemBase ID: 304521
• Molecular Formular: C11H16O6
• Molecular Mass: 244.24114
• Monoisotopic Mass: 244.09468823
• SMILES: c1(c(c(cc(c1)[C@@H]([C@H](CO)O)O)OC)O)OC
• Canonical SMILES: OC[C@@H]([C@H](c1cc(OC)c(c(c1)OC)O)O)O
• InChI: InChI=1S/C11H16O6/c1-16-8-3-6(10(14)7(13)5-12)4-9(17-2)11(8)15/h3-4,7,10,12-15H,5H2,1-2H3/t7-,10-/m0/s1
• InChIKey: GIZSHQYTTBQKOQ-XVKPBYJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2,3-triol
• IUPAC Traditional name: (1S,2S)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2,3-triol
• Synonyms: threo-1-C-Syringylglycerol

Database IDs

• CAS Number: 121748-11-6

CALCULATED PROPERTIES

• Acid pKa: 9.30092
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.67374986
• LogD (pH = 7.4): -0.679064
• Log P: -0.6736817
• Molar Refractivity: 59.7062 cm^3
• Polarizability: 23.460178 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.