(1R,2S)-1-(3,4-dimethoxyphenyl)propane-1,2-diol

• ChemBase ID: 305379
• Molecular Formular: C11H16O4
• Molecular Mass: 212.24234
• Monoisotopic Mass: 212.10485899
• SMILES: c1(c(ccc(c1)[C@H]([C@H](C)O)O)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)[C@H]([C@@H](O)C)O
• InChI: InChI=1S/C11H16O4/c1-7(12)11(13)8-4-5-9(14-2)10(6-8)15-3/h4-7,11-13H,1-3H3/t7-,11-/m0/s1
• InChIKey: HGABKKBQQGFTLR-CPCISQLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-1-(3,4-dimethoxyphenyl)propane-1,2-diol
• IUPAC Traditional name: (1R,2S)-1-(3,4-dimethoxyphenyl)propane-1,2-diol
• Synonyms: 1-(3,4-Dimethoxyphenyl)propane-1,2-diol

Database IDs

• CAS Number: 20133-19-1

CALCULATED PROPERTIES

• Acid pKa: 13.412059
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6767936
• LogD (pH = 7.4): 0.67679316
• Log P: 0.6767936
• Molar Refractivity: 56.1816 cm^3
• Polarizability: 22.141272 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder