Molecule ID: 122198261

IUPAC Name: (1R,5R,6R)-5-hydroxy-1-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

Description: The molecule is a class I yanuthone that is 7-deacetoxyyanuthone A in which one of the hydrogens of the trans-terminal methyl groups of the sesquiterpenoid side-chain has been replaced by a hydroxy group. It has a role as an Aspergillus metabolite. It is a class I yanuthone, a primary alcohol and a secondary alcohol. It derives from a 7-deacetoxyyanuthone A.

SMILES: CC1=CC(=O)[C@]2(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CO)O[C@@H]2[C@@H]1O

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

InChI: InChI=1S/C22H32O4/c1-15(8-6-10-17(3)14-23)7-5-9-16(2)11-12-22-19(24)13-18(4)20(25)21(22)26-22/h7,10-11,13,20-21,23,25H,5-6,8-9,12,14H2,1-4H3/b15-7+,16-11+,17-10+/t20-,21-,22+/m1/s1

Molecular Properties:
- Polar Surface Area: 70.1 Ų
- LogP: 3.4