Molecule ID: 5281515

IUPAC Name: (1R,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene

Description: The molecule is a beta-caryophyllene in which the stereocentre adjacent to the exocyclic double bond has S configuration while the remaining stereocentre has R configuration. It is the most commonly occurring form of beta-caryophyllene, occurring in many essential oils, particularly oil of cloves. It has a role as a non-steroidal anti-inflammatory drug, a fragrance, a metabolite and an insect attractant. It is an enantiomer of a (+)-beta-caryophyllene.

SMILES: C=C1CC/C=C(\C)CC[C@@H]2[C@@H]1CC2(C)C

SELFIES: [C][=C][C][C][/C][=C][Branch1][C][\C][C][C][C@@H1][C@@H1][Ring1][#Branch2][C][C][Ring1][Ring2][Branch1][C][C][C]

InChI: InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1

Molecular Properties:
- Polar Surface Area: 0.0 Ų
- LogP: 4.4