Molecule ID: 161937

IUPAC Name: (1R,3R,4S,4aR,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,3-diol

Description: The molecule is an eremophilane sesquiterpenoid that is (+)-5-epi-aristolochene bearing additional 1beta- and 3alpha-hydroxy substituents. It has a role as a metabolite. It derives from a (+)-5-epi-aristolochene.

SMILES: C=C(C)[C@@H]1CC=C2[C@H](O)C[C@@H](O)[C@@H](C)[C@@]2(C)C1

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

InChI: InChI=1S/C15H24O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13-14,16-17H,1,5,7-8H2,2-4H3/t10-,11-,13-,14-,15-/m1/s1

Molecular Properties:
- Polar Surface Area: 40.5 Ų
- LogP: 2.8