(2R,4S)-4,7-dimethyl-5-oxidanylidene-1,2-dihydro-3-benzothiepine-2-carboxylic acid

Systemtic Name: (2R,4S)-4,7-dimethyl-5-oxidanylidene-1,2-dihydro-3-benzothiepine-2-carboxylic acid Openeye Name: (2R,4S)-4,7-dimethyl-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylic acid CAS Name: (2R,4S)-4,7-dimethyl-5-oxo-1,2-dihydro-3-benzothiepin-2-carboxylic acid IUPAC Name: (2R,4S)-4,7-dimethyl-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylic acid Traditional Name: (2R,4S)-5-keto-4,7-dimethyl-1,2-dihydro-3-benzothiepin-2-carboxylic acid Formula: C13H14O3S MolecularWeight: 250.31346

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(=O)C2=C(CC(S1)C(=O)O)C=CC(=C2)C

Isomeric SMILES

C[C@H]1C(=O)C2=C(C[C@@H](S1)C(=O)O)C=CC(=C2)C

InChI

InChI=1S/C13H14O3S/c1-7-3-4-9-6-11(13(15)16)17-8(2)12(14)10(9)5-7/h3-5,8,11H,6H2,1-2H3,(H,15,16)/t8-,11+/m0/s1