Molecule ID: 12313212

IUPAC Name: (4R,7aR,12bS)-9-methoxy-3-methyl-1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

Description: The molecule is the beta,gamma-unsaturated ketone resulting from the hydrolysis of the methyl enol ether group of thebaine. It is a key intermediate in the biosynthesis of codeine and morphine in the opium poppy, Papaver somniferum. It is a morphinane alkaloid and an organic heteropentacyclic compound. It is a conjugate base of a neopinone(1+). It derives from a hydride of a morphinan.

SMILES: COc1ccc2c3c1O[C@H]1C(=O)CC=C4[C@@H](C2)N(C)CC[C@]431

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

InChI: InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12,17H,5,7-9H2,1-2H3/t12-,17+,18+/m1/s1

Molecular Properties:
- Polar Surface Area: 38.8 Ų
- LogP: 1.7