Beta-Pinene — Absolute Configuration

The (R)- and (S)- forms of beta-pinene were measured experimentally and compared against simulated Raman and ROA spectra to determine absolute configuration.

Structure of beta-pinene and its enantiomers (1R)-(+)-beta-pinene and (1S)-(−)-beta-pinene

Customer question: which enantiomer or diastereomer do I have?

  • Absolute configuration (AC) determination
  • Typical examples — small molecules with more than two chiral centres

Why come to Enantios?

  • Molecule cannot be crystallized or separated with HPLC
  • No or only weak differentiation using CD/VCD (if already tried)
    • ORD not expected to be usable for approval
  • Experimental references not available or not easy to synthesize
Experimental ROA and Raman spectra of beta-pinene enantiomers
Simulated Raman and ROA spectra of (R)-beta-pinene and (S)-beta-pinene

Results

Determination of absolute configuration (AC)
No crystallization or XRD required
Works with experimental or simulated reference spectra

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