Molecule ID: 145712505

IUPAC Name: (4aS,5'R,7R,8R,8aS)-5'-ethenyl-4,4,5',7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxolane]

Description: The molecule is a tricyclic diterpenoid that is an intermediate in the biosynthesis of marrubiin by the medicinal plant Marrubium vulgare. It has a role as a plant metabolite. It is a labdane diterpenoid, a tricyclic diterpenoid and an oxaspiro compound.

SMILES: C=C[C@@]1(C)CC[C@@]2(O1)[C@H](C)CC[C@H]1C(C)(C)CCC[C@@]12C

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

InChI: InChI=1S/C20H34O/c1-7-18(5)13-14-20(21-18)15(2)9-10-16-17(3,4)11-8-12-19(16,20)6/h7,15-16H,1,8-14H2,2-6H3/t15-,16+,18+,19+,20-/m1/s1

Molecular Properties:
- Polar Surface Area: 9.2 Ų
- LogP: 6.1