Molecule ID: 7092583

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

Description: The molecule is a labdane diterpenoid that is labdane which has been hydroxylated at position 5 of the decalin ring and in which the 3-methylpentyl substituent (also at position 5 of the decalin ring) has been dehydrogenated to introduce a trans double bond at the 3-4 position and hydroxylated at position 5. It has a role as a plant metabolite. It is a labdane diterpenoid, a tertiary alcohol, a carbobicyclic compound and a primary allylic alcohol. It derives from a hydride of a labdane.

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

SELFIES: [C][/C][=Branch1][Ring2][=C][\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/c1-15(10-14-21)9-13-20(22)16(2)7-8-17-18(3,4)11-6-12-19(17,20)5/h10,16-17,21-22H,6-9,11-14H2,1-5H3/b15-10+/t16-,17+,19+,20-/m1/s1

Molecular Properties:
- Polar Surface Area: 40.5 Ų
- LogP: 5.3