Molecule ID: 70698143

IUPAC Name: [(1S,3S,6R,8R,10S)-8-hydroxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl]methyl benzoate

Description: The molecule is a terpenoid with formula C17H18O6, isolated from several species of Paeoniae. It has a role as a neuromuscular agent and a plant metabolite. It is a benzoate ester, a monoterpenoid, a cyclic acetal, an alicyclic ketone, a bridged compound and a lactol.

SMILES: C[C@]12CC(=O)[C@@H]3C[C@@]1(O)O[C@H](O2)[C@@H]3COC(=O)c1ccccc1

SELFIES: [C][C@][C][C][=Branch1][C][=O][C@@H1][C][C@@][Ring1][#Branch1][Branch1][C][O][O][C@H1][Branch1][Ring2][O][Ring1][O][C@@H1][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]

InChI: InChI=1S/C17H18O6/c1-16-8-13(18)11-7-17(16,20)23-15(22-16)12(11)9-21-14(19)10-5-3-2-4-6-10/h2-6,11-12,15,20H,7-9H2,1H3/t11-,12-,15+,16+,17-/m1/s1

Molecular Properties:
- Polar Surface Area: 82.1 Ų
- LogP: 0.8