Molecule ID: 21589506

IUPAC Name: (1R,2S,3S,4R,4aS,8aS)-4-[(1E,3Z)-5-methoxy-3-methylpenta-1,3-dienyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol

Description: The molecule is a labdane diterpenoid with formula C21H36O4, originally isolated from the seeds of Oryza sativa. It has a role as a plant metabolite. It is a labdane diterpenoid, an ether, a triol, a secondary alcohol, a tertiary alcohol and an olefinic compound.

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

SELFIES: [C][O][C][/C][=C][Branch1][C][C][\C][=C][\C@H1][C@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@][Ring1][Branch2][Ring1][S][C]

InChI: InChI=1S/C21H36O4/c1-14(10-13-25-6)8-9-15-20(4)12-7-11-19(2,3)17(20)16(22)18(23)21(15,5)24/h8-10,15-18,22-24H,7,11-13H2,1-6H3/b9-8+,14-10-/t15-,16-,17+,18+,20-,21+/m1/s1

Molecular Properties:
- Polar Surface Area: 69.9 Ų
- LogP: 3.5