Molecule ID: 44602428

IUPAC Name: [(4S,5E,9E)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate

Description: The molecule is a germacranolide isolated from Laurus nobilis L. and which has been shown to exhibit allergenic activity. It has a role as an allergen and a metabolite.

SMILES: C=C1C(=O)OC2C/C(C)=C/CC/C(C)=C/[C@H](OC(C)=O)C12

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

InChI: InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h7-8,14-16H,3,5-6,9H2,1-2,4H3/b10-8+,11-7+/t14-,15?,16?/m0/s1

Molecular Properties:
- Polar Surface Area: 52.6 Ų
- LogP: 2.4