Molecule ID: 70697843

IUPAC Name: (5R,6R)-5-hydroxy-6-methoxy-5-[(Z)-2-phenylethenyl]cyclohept-2-en-1-one

Description: The molecule is a cyclic ketone that is cyclohept-2-en-1-one substituted by a hydroxy group at position 5, a methoxy group at position 6 and a 2-phenylethenyl group at position 5 (the 5R,6R stereoisomers). Isolated from the rootwood of Aeschynomene mimosifolia, it exhibits cytotoxic towards human cancer cell lines. It has a role as a metabolite. It is an enone, an ether, a tertiary alcohol, a member of styrenes and a cyclic ketone.

SMILES: CO[C@@H]1CC(=O)C=CC[C@@]1(O)/C=C\c1ccccc1

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

InChI: InChI=1S/C16H18O3/c1-19-15-12-14(17)8-5-10-16(15,18)11-9-13-6-3-2-4-7-13/h2-9,11,15,18H,10,12H2,1H3/b11-9-/t15-,16-/m1/s1

Molecular Properties:
- Polar Surface Area: 46.5 Ų
- LogP: 1.8