Molecule ID: 10087472

IUPAC Name: 6-[(1R,2R)-1-ethoxy-2,3-dihydroxy-3-methylbutyl]-7-methoxychromen-2-one

Description: The molecule is a member of the class of coumarins that is 7-methoxycoumarin in which the hydrogen at position 6 has been replaced by a 1-ethoxy-2,3-dihydroxy-3-methylbutyl group (the R,R stereoisomer). Originally isolated from the roots of Angelica pubescens, angelol J shows strong inhibitory effects on human platelet aggregation. It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a member of coumarins, an aromatic ether and a diol.

SMILES: CCO[C@H](c1cc2ccc(=O)oc2cc1OC)[C@@H](O)C(C)(C)O

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

InChI: InChI=1S/C17H22O6/c1-5-22-15(16(19)17(2,3)20)11-8-10-6-7-14(18)23-12(10)9-13(11)21-4/h6-9,15-16,19-20H,5H2,1-4H3/t15-,16-/m1/s1

Molecular Properties:
- Polar Surface Area: 85.2 Ų
- LogP: 1.2