Molecule ID: 2893

IUPAC Name: (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate

Description: The molecule is the ester obtained by formal condensation of mandelic acid and 3,3,5-tricyclohexanol. It is a direct-acting smooth muscle relaxant used to dilate blood vessels. It has a role as a vasodilator agent. It is a carboxylic ester and a secondary alcohol. It derives from a mandelic acid and a 3,3,5-trimethylcyclohexanol.

SMILES: CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1

SELFIES: [C][C][C][C][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][Ring1]

InChI: InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3

Molecular Properties:
- Polar Surface Area: 46.5 Ų
- LogP: 4.2