Molecule ID: 122198263

IUPAC Name: (E)-8-[(1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2,6-dimethyloct-6-enoic acid

Description: The molecule is a class I yanuthone that is 5,6-epoxy-4-hydroxy-3-hydroxymethylcyclohex-2-en-1-one which is substituted at position 6 by a (2E)-7-carboxy-3-methyloct-2-en-1-yl group (the R,R,R stereoisomer). It has a role as an Aspergillus metabolite. It is a class I yanuthone, a monocarboxylic acid, a primary alcohol and a secondary alcohol.

SMILES: C/C(=C\C[C@@]12O[C@@H]1[C@H](O)C(CO)=CC2=O)CCCC(C)C(=O)O

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

InChI: InChI=1S/C17H24O6/c1-10(4-3-5-11(2)16(21)22)6-7-17-13(19)8-12(9-18)14(20)15(17)23-17/h6,8,11,14-15,18,20H,3-5,7,9H2,1-2H3,(H,21,22)/b10-6+/t11?,14-,15-,17+/m1/s1

Molecular Properties:
- Polar Surface Area: 107.0 Ų
- LogP: 1.1