Molecule ID: 70697888

IUPAC Name: (3R)-1-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)-3-hydroxybutan-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-hydroxybutanoyl 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 a member of chromenes, an aromatic ether, a beta-hydroxy ketone and an aromatic ketone.

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

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

InChI: InChI=1S/C17H22O5/c1-10(18)8-12(19)15-14(20-4)9-13-11(16(15)21-5)6-7-17(2,3)22-13/h6-7,9-10,18H,8H2,1-5H3/t10-/m1/s1

Molecular Properties:
- Polar Surface Area: 65.0 Ų
- LogP: 2.2