(1S,2R)-1-(4-hydroxy-3-methoxyphenyl)propane-1,2,3-triol

• ChemBase ID: 305229
• Molecular Formular: C10H14O5
• Molecular Mass: 214.21516
• Monoisotopic Mass: 214.08412355
• SMILES: c1(c(ccc(c1)[C@@H]([C@@H](CO)O)O)O)OC
• Canonical SMILES: OC[C@H]([C@H](c1ccc(c(c1)OC)O)O)O
• InChI: InChI=1S/C10H14O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10-14H,5H2,1H3/t8-,10+/m1/s1
• InChIKey: LSKFUSLVUZISST-SCZZXKLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)propane-1,2,3-triol
• IUPAC Traditional name: (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)propane-1,2,3-triol
• Synonyms: erythro-Guaiacylglycerol

Database IDs

• CAS Number: 38916-91-5

CALCULATED PROPERTIES

• Acid pKa: 9.908579
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.5160273
• LogD (pH = 7.4): -0.51734596
• Log P: -0.5160104
• Molar Refractivity: 53.243 cm^3
• Polarizability: 20.904709 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil