Molecule ID: 134716636

IUPAC Name: (4S)-4-(5,5-dimethylcyclohexen-1-yl)cyclohexene-1-carbaldehyde

Description: The molecule is a sesquiterpenoid that is (S)-beta-macrocarpen-15-ol in which the hydroxy group has been oxidised to an aldehyde group. The second step in the biosynthesis of the sesquiterpene phytoalexin zealexin A1 from (S)-beta-macrocarpene in maize. It is a sesquiterpenoid and an aldehyde. It derives from a (S)-beta-macrocarpen-15-ol.

SMILES: CC1(C)CCC=C([C@@H]2CC=C(C=O)CC2)C1

SELFIES: [C][C][Branch1][C][C][C][C][C][=C][Branch1][=N][C@@H1][C][C][=C][Branch1][Ring1][C][=O][C][C][Ring1][Branch2][C][Ring1][#C]

InChI: InChI=1S/C15H22O/c1-15(2)9-3-4-14(10-15)13-7-5-12(11-16)6-8-13/h4-5,11,13H,3,6-10H2,1-2H3/t13-/m1/s1

Molecular Properties:
- Polar Surface Area: 17.1 Ų
- LogP: 3.6