Molecule ID: 3611

IUPAC Name: 2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

Description: The molecule is a monoterpenoid that is cyclohepta-2,4,6-trien-1-one substituted by a hydroxy group at position 2 and an isopropyl group at position 4. Isolated from Thuja plicata and Chamaecyparis obtusa, it exhibits antimicrobial activities. It has a role as an antifungal agent, an antibacterial agent, an antiplasmodial drug, an antineoplastic agent and a plant metabolite. It is an enol, a cyclic ketone and a monoterpenoid. It derives from a hydride of a cyclohepta-1,3,5-triene.

SMILES: CC(C)c1cccc(O)c(=O)c1

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

InChI: InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 2.1