2-[(4S,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]phenol

• ChemBase ID: 186298
• Molecular Formular: C17H19NO2
• Molecular Mass: 269.33826
• Monoisotopic Mass: 269.14157885
• SMILES: C1(N([C@H]([C@@H](O1)c1ccccc1)C)C)c1c(O)cccc1
• Canonical SMILES: C[C@H]1[C@@H](OC(N1C)c1ccccc1O)c1ccccc1
• InChI: InChI=1S/C17H19NO2/c1-12-16(13-8-4-3-5-9-13)20-17(18(12)2)14-10-6-7-11-15(14)19/h3-12,16-17,19H,1-2H3/t12-,16+,17?/m0/s1
• InChIKey: BOKYNTRREGYZJE-SQHWGMCGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4S,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]phenol
• IUPAC Traditional name: 2-[(4S,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]phenol

Database IDs

• PubChem SID: 164242208
• PubChem CID: 16396542

CALCULATED PROPERTIES

• Acid pKa: 8.463402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6727197
• LogD (pH = 7.4): 3.7891202
• Log P: 3.7549107
• Molar Refractivity: 79.0953 cm^3
• Polarizability: 31.22774 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers 17:1
• Classification: Derivatives & analogs of Natural Compounds