Molecule ID: 5281160

IUPAC Name: (4R,5S,8S,9Z)-9-ethylidene-5,8-dihydroxy-4-propyl-5,7,8,10-tetrahydro-4H-cyclonona[c]furan-1,3,6-trione

Description: The molecule is a cyclic dicarboxylic anhydride that is 5,6,7,8,9,10-hexahydro-1H-cyclonona[c]furan-1,3(4H)-dione substituted by an ethylidene group at position 9, hydroxy groups at position 5 and 8, a propyl group at position 4 and an oxo group at position 6. It has a role as a metabolite and a herbicide. It is a cyclic dicarboxylic anhydride, an organic heterobicyclic compound and a secondary alpha-hydroxy ketone.

SMILES: C/C=C1/CC2=C(C(=O)OC2=O)[C@@H](CCC)[C@H](O)C(=O)C[C@@H]1O

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

InChI: InChI=1S/C16H20O6/c1-3-5-9-13-10(15(20)22-16(13)21)6-8(4-2)11(17)7-12(18)14(9)19/h4,9,11,14,17,19H,3,5-7H2,1-2H3/b8-4-/t9-,11+,14+/m1/s1

Molecular Properties:
- Polar Surface Area: 101.0 Ų
- LogP: 0.4