Molecule ID: 101306810

IUPAC Name: [(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (2S)-2-methylbutanoate

Description: The molecule is a sesquiterpene lactone that is (3R,3a'R)-decahydrospiro[furan-3,2'-indene] carrying an oxo, methylene, acetoxy, [(2S)-2-methylbutanoyl]oxy, methyl and methyl groups at positions 2, 4, 3', 4', 7' and 7a', respectively. It has a role as a plant metabolite. It is a gamma-lactone, an acetate ester, a sesquiterpene lactone and an oxaspiro compound.

SMILES: C=C1COC(=O)[C@]12C[C@@]1(C)[C@H]([C@@H](OC(=O)[C@@H](C)CC)CC[C@@H]1C)[C@H]2OC(C)=O

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

InChI: InChI=1S/C22H32O6/c1-7-12(2)19(24)28-16-9-8-13(3)21(6)11-22(14(4)10-26-20(22)25)18(17(16)21)27-15(5)23/h12-13,16-18H,4,7-11H2,1-3,5-6H3/t12-,13-,16-,17+,18+,21+,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 78.9 Ų
- LogP: 3.5