Molecule ID: 6504642

IUPAC Name: (2E,4E)-5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3-methylpenta-2,4-dienal

Description: The molecule is an apo carotenoid sesquiterpenoid that is xanthoxin in which the double bonds at positions 2 and 4 have E (trans) configuration. It has a role as a plant metabolite and a plant growth retardant. It is an enal, an apo carotenoid sesquiterpenoid and an epoxide.

SMILES: CC(/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=O

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

InChI: InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6+/t12-,14+,15-/m0/s1

Molecular Properties:
- Polar Surface Area: 49.8 Ų
- LogP: 2.0