Molecule ID: 442140

IUPAC Name: [(3aR,4S,6aR,8S,9S,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] (2S)-3-chloro-2-hydroxy-2-methylpropanoate

Description: The molecule is a sesquiterpene lactone that is isolated from Acroptilon repens and displays anti-allergic properties. It has a role as an anti-allergic agent and a plant metabolite. It is a sesquiterpene lactone, an azulenofuran, an epoxide, an olefinic compound, a tertiary alcohol, a secondary alcohol, an organochlorine compound and an organic heterotetracyclic compound.

SMILES: C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@](C)(O)CCl)CC(=C)[C@@H]1C[C@H](O)[C@@]3(CO3)[C@H]21

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

InChI: InChI=1S/C19H23ClO7/c1-8-4-11(26-17(23)18(3,24)6-20)13-9(2)16(22)27-15(13)14-10(8)5-12(21)19(14)7-25-19/h10-15,21,24H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15-,18+,19-/m0/s1

Molecular Properties:
- Polar Surface Area: 106.0 Ų
- LogP: 0.6