ethyl (2S)-2-[(5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl)carbonylamino]-3-phenyl-propanoate

Systemtic Name: ethyl (2S)-2-[(5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl)carbonylamino]-3-phenyl-propanoate Openeye Name: ethyl (2S)-2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-isochromane-7-carbonyl)amino]-3-phenyl-propanoate CAS Name: (2S)-2-[[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl)-oxomethyl]amino]-3-phenylpropanoic acid ethyl ester IUPAC Name: ethyl (2S)-2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]-3-phenylpropanoate Traditional Name: (2S)-2-[(5-chloro-8-hydroxy-1-keto-3-methyl-isochroman-7-carbonyl)amino]-3-phenyl-propionic acid ethyl ester Formula: C22H22ClNO6 MolecularWeight: 431.86618

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=CC(=C3CC(OC(=O)C3=C2O)C)Cl

Isomeric SMILES

CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC(=C3CC(OC(=O)C3=C2O)C)Cl

InChI

InChI=1S/C22H22ClNO6/c1-3-29-21(27)17(10-13-7-5-4-6-8-13)24-20(26)15-11-16(23)14-9-12(2)30-22(28)18(14)19(15)25/h4-8,11-12,17,25H,3,9-10H2,1-2H3,(H,24,26)/t12?,17-/m0/s1