Molecule ID: 6436246

IUPAC Name: 2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate

Description: The molecule is an alpha,beta-unsaturated carboxylic ester obtained by formal condensation of the carboxy group of angelic acid with the hydroxy group of 2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-ol. It has a role as an anti-inflammatory agent, an apoptosis inducer, a hepatoprotective agent, an antineoplastic agent, a rat metabolite and a plant metabolite. It is a furanocoumarin and an alpha,beta-unsaturated carboxylic ester. It derives from an angelic acid.

SMILES: C/C=C(/C)C(=O)OC(C)(C)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1

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

InChI: InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)15-10-13-14(22-15)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m0/s1

Molecular Properties:
- Polar Surface Area: 61.8 Ų
- LogP: 3.7