Molecule ID: 121225493

IUPAC Name: methyl (1S)-5-chloro-10-hydroxy-8-methyl-3,11-dioxo-1H-oxepino[4,3-b]chromene-1-carboxylate

Description: The molecule is an organic heterotricyclic compound that is 5-chloro-10-hydroxy-8-methyl-1H-oxepino[4,3-b]chromene-3,11-dione which is substituted at positions 1, 5, 8, and 10 by methoxycarbonyl, chlorine, methyl, and hydroxy groups, respectively (the 1S enantiomer). Found in Monilia fructicola and in the mycoherbicide Alternaria sonchi. It has a role as a plant metabolite and a fungal metabolite. It is an organic heterotricyclic compound, an organochlorine compound, an epsilon-lactone and a methyl ester.

SMILES: COC(=O)[C@H]1OC(=O)C=C(Cl)c2oc3cc(C)cc(O)c3c(=O)c21

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

InChI: InChI=1S/C16H11ClO7/c1-6-3-8(18)11-9(4-6)23-14-7(17)5-10(19)24-15(16(21)22-2)12(14)13(11)20/h3-5,15,18H,1-2H3/t15-/m0/s1

Molecular Properties:
- Polar Surface Area: 99.1 Ų
- LogP: 2.5