Molecule ID: 10434409

IUPAC Name: 7a-methyl-1a-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphtho[2,3-b]oxirene-2,7-dione

Description: The molecule is a member of the class of tetralins obtained by formal epoxidation across the 2,3-double bond of menatetrenone. It has a role as a human metabolite and a rat metabolite. It is an epoxide, a member of tetralins, a diketone, an aromatic ketone and an olefinic compound. It derives from a menatetrenone.

SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC12OC1(C)C(=O)c1ccccc1C2=O

SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][O][C][Ring1][Ring1][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O]

InChI: InChI=1S/C31H40O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+

Molecular Properties:
- Polar Surface Area: 46.7 Ų
- LogP: 8.5