Molecule ID: 50899948

IUPAC Name: 1-[(2S,3aS)-2,9a-bis(1,3-benzodioxol-5-yl)-7-hydroxy-5-methoxy-6-methyl-2,3,3a,4-tetrahydrofuro[2,3-b]chromen-8-yl]-3-methylbutan-1-one

Description: The molecule is an organic heterotricyclic compound found in Hypericum chinense. It has a role as a plant metabolite. It is a member of benzodioxoles, an organic heterotricyclic compound, a member of phenols, a monomethoxybenzene and an aromatic ketone.

SMILES: COc1c(C)c(O)c(C(=O)CC(C)C)c2c1C[C@H]1C[C@@H](c3ccc4c(c3)OCO4)OC1(c1ccc3c(c1)OCO3)O2

SELFIES: [C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Branch1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][=C][Ring1][=C][C][C@H1][C][C@@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][O][C][Ring1][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][O][Ring2][Ring1][O]

InChI: InChI=1S/C32H32O9/c1-16(2)9-22(33)28-29(34)17(3)30(35-4)21-11-20-13-25(18-5-7-23-26(10-18)38-14-36-23)40-32(20,41-31(21)28)19-6-8-24-27(12-19)39-15-37-24/h5-8,10,12,16,20,25,34H,9,11,13-15H2,1-4H3/t20-,25-,32?/m0/s1

Molecular Properties:
- Polar Surface Area: 102.0 Ų
- LogP: 6.3