Molecule ID: 101089582

IUPAC Name: (1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-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 the methyl group attached to the epoxy-cyclohexenone ring has been oxidised to the corresponding hydroxymethyl group. It has a role as an Aspergillus metabolite. It is a class I yanuthone, a secondary alcohol and a primary alcohol. It derives from a 7-deacetoxyyanuthone A.

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

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

InChI: InChI=1S/C22H32O4/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-22-19(24)13-18(14-23)20(25)21(22)26-22/h7,9,11,13,20-21,23,25H,5-6,8,10,12,14H2,1-4H3/b16-9+,17-11+/t20-,21-,22+/m1/s1

Molecular Properties:
- Polar Surface Area: 70.1 Ų
- LogP: 4.0