Molecule ID: 1294694

IUPAC Name: [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-hydroxy-3-methoxybenzoate

Description: The molecule is a benzoate ester resulting from the formal condensation of the carboxy group of vanillic acid with the hydroxy group of (-)-borneol. A metabolite isolated from Ferula dissecta. It has a role as a plant metabolite, an animal metabolite, an antimicrobial agent and an antineoplastic agent. It is a benzoate ester, a monoterpenoid, a phenol, a monomethoxybenzene and a carbobicyclic compound. It derives from a (-)-borneol and a vanillic acid.

SMILES: COc1cc(C(=O)O[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)ccc1O

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

InChI: InChI=1S/C18H24O4/c1-17(2)12-7-8-18(17,3)15(10-12)22-16(20)11-5-6-13(19)14(9-11)21-4/h5-6,9,12,15,19H,7-8,10H2,1-4H3/t12-,15+,18+/m0/s1

Molecular Properties:
- Polar Surface Area: 55.8 Ų
- LogP: 4.4