4-(1,3-benzoxazol-2-ylsulfanyl)but-2-ynyl (4aR,8aS)-2-oxidanylidene-4a,8a-dihydrochromene-3-carboxylate

Systemtic Name: 4-(1,3-benzoxazol-2-ylsulfanyl)but-2-ynyl (4aR,8aS)-2-oxidanylidene-4a,8a-dihydrochromene-3-carboxylate Openeye Name: 4-(1,3-benzoxazol-2-ylsulfanyl)but-2-ynyl (4aR,8aS)-2-oxo-4a,8a-dihydrochromene-3-carboxylate CAS Name: (4aR,8aS)-2-oxo-4a,8a-dihydro-1-benzopyran-3-carboxylic acid 4-(1,3-benzoxazol-2-ylthio)but-2-ynyl ester IUPAC Name: 4-(1,3-benzoxazol-2-ylsulfanyl)but-2-ynyl (4aR,8aS)-2-oxo-4a,8a-dihydrochromene-3-carboxylate Traditional Name: (4aR,8aS)-2-keto-4a,8a-dihydrochromene-3-carboxylic acid 4-(1,3-benzoxazol-2-ylthio)but-2-ynyl ester Formula: C21H15NO5S MolecularWeight: 393.4125

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(O2)SCC#CCOC(=O)C3=CC4C=CC=CC4OC3=O

Isomeric SMILES

C1=CC=C2C(=C1)N=C(O2)SCC#CCOC(=O)C3=C[C@H]4C=CC=C[C@@H]4OC3=O

InChI

InChI=1S/C21H15NO5S/c23-19(15-13-14-7-1-3-9-17(14)26-20(15)24)25-11-5-6-12-28-21-22-16-8-2-4-10-18(16)27-21/h1-4,7-10,13-14,17H,11-12H2/t14-,17+/m1/s1