Molecule ID: 25837663

IUPAC Name: (E)-5-[(1R,3R,6S)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-2-enoic acid

Description: The molecule is a sesquiterpenoid that is (+)-alpha-santalene in which one of the methyl groups attached to the C=C double bond has been oxidised to form the corresponding carboxylic acid. It has a role as an insecticide and a plant metabolite. It is a bridged compound, a sesquiterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a hydride of a (+)-alpha-santalene.

SMILES: C/C(=C\CC[C@]1(C)C2C[C@@H]3[C@H](C2)C31C)C(=O)O

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

InChI: InChI=1S/C15H22O2/c1-9(13(16)17)5-4-6-14(2)10-7-11-12(8-10)15(11,14)3/h5,10-12H,4,6-8H2,1-3H3,(H,16,17)/b9-5+/t10?,11-,12+,14-,15?/m1/s1

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 3.9