Molecule ID: 25132131

IUPAC Name: (1R,2R,4aS,8aS)-1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol

Description: The molecule is a labdane diterpenoid resulting from the formal allylic rearrangement of the allylic hydroxy group of peregrinol. It has a role as a plant metabolite. It is a labdane diterpenoid, a tertiary allylic alcohol and a carbobicyclic compound.

SMILES: C=CC(C)(O)CC[C@@]1(O)[C@H](C)CC[C@H]2C(C)(C)CCC[C@@]21C

SELFIES: [C][=C][C][Branch1][C][C][Branch1][C][O][C][C][C@@][Branch1][C][O][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/C20H36O2/c1-7-18(5,21)13-14-20(22)15(2)9-10-16-17(3,4)11-8-12-19(16,20)6/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18?,19+,20-/m1/s1

Molecular Properties:
- Polar Surface Area: 40.5 Ų
- LogP: 5.1