Molecule ID: 49866598

IUPAC Name: 2-[(1S,3R,5S,6R,8S,9R,10R)-9-hydroxy-5-(methoxymethoxy)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]acetic acid

Description: The molecule is an organic heterotricyclic compound comprising a decahydropyrano[2',3':5,6]pyrano[3,2-b]oxepin ring system having hydroxy, methoxymethyl and carboxymethyl substituents. It has a role as a hapten. It is a polycyclic ether and an organic heterotricyclic compound.

SMILES: COCO[C@H]1C[C@H]2O[C@H]3CC=CCO[C@@H]3[C@@H](O)[C@@H]2O[C@@H]1CC(=O)O

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

InChI: InChI=1S/C16H24O8/c1-20-8-22-10-6-12-16(24-11(10)7-13(17)18)14(19)15-9(23-12)4-2-3-5-21-15/h2-3,9-12,14-16,19H,4-8H2,1H3,(H,17,18)/t9-,10-,11+,12+,14+,15-,16+/m0/s1

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: -0.5