Molecule ID: 56598868

IUPAC Name: (3S,4aR,8aR)-5,8a-dimethyl-3-(6-methylhepta-1,5-dien-2-yl)-2,3,4,4a,7,8-hexahydro-1H-naphthalene

Description: The molecule is a diterpenoid that is 1,2,3,4,4a,5,6,8a-octahydronaphthalene substituted by methyl groups at positions 4a and 8 and a 6-methylhepta-1,5-dien-2-yl group at position 2 (the 2S,4aR,8aR-stereoisomer). It has been isolated from from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid, a carbobicyclic compound and a member of octahydronaphthalenes.

SMILES: C=C(CCC=C(C)C)[C@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1

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

InChI: InChI=1S/C20H32/c1-15(2)8-6-9-16(3)18-11-13-20(5)12-7-10-17(4)19(20)14-18/h8,10,18-19H,3,6-7,9,11-14H2,1-2,4-5H3/t18-,19-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 0.0 Ų
- LogP: 7.1