Molecule ID: 70697880

IUPAC Name: (3R)-1-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)-3-methoxybutan-1-one

Description: The molecule is a member of the class of chromenes that is 2H-chromene substituted by geminal methyl groups at position 2, methoxy groups at positions 5 and 7 and a (3R)-3-methoxybutanoyl group at position 6. Isolated from the leaves of Mallotus apelta, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an aromatic ether, a member of chromenes and an aromatic ketone.

SMILES: COc1cc2c(c(OC)c1C(=O)C[C@@H](C)OC)C=CC(C)(C)O2

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

InChI: InChI=1S/C18H24O5/c1-11(20-4)9-13(19)16-15(21-5)10-14-12(17(16)22-6)7-8-18(2,3)23-14/h7-8,10-11H,9H2,1-6H3/t11-/m1/s1

Molecular Properties:
- Polar Surface Area: 54.0 Ų
- LogP: 2.7