(3S,4R)-4-(3-chloranylpropyl)-7-methoxy-3-oxidanyl-2,3-dihydro-1,5-benzoxathiepine-4-carboxylic acid

Systemtic Name: (3S,4R)-4-(3-chloranylpropyl)-7-methoxy-3-oxidanyl-2,3-dihydro-1,5-benzoxathiepine-4-carboxylic acid Openeye Name: (3S,4R)-4-(3-chloropropyl)-3-hydroxy-7-methoxy-2,3-dihydro-1,5-benzoxathiepine-4-carboxylic acid CAS Name: (3S,4R)-4-(3-chloropropyl)-3-hydroxy-7-methoxy-2,3-dihydro-1,5-benzoxathiepin-4-carboxylic acid IUPAC Name: (3S,4R)-4-(3-chloropropyl)-3-hydroxy-7-methoxy-2,3-dihydro-1,5-benzoxathiepine-4-carboxylic acid Traditional Name: (3S,4R)-4-(3-chloropropyl)-3-hydroxy-7-methoxy-2,3-dihydro-1,5-benzoxathiepin-4-carboxylic acid Formula: C14H17ClO5S MolecularWeight: 332.79978

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=C1)OCC(C(S2)(CCCCl)C(=O)O)O

Isomeric SMILES

COC1=CC2=C(C=C1)OC[C@@H]([C@](S2)(CCCCl)C(=O)O)O

InChI

InChI=1S/C14H17ClO5S/c1-19-9-3-4-10-11(7-9)21-14(13(17)18,5-2-6-15)12(16)8-20-10/h3-4,7,12,16H,2,5-6,8H2,1H3,(H,17,18)/t12-,14+/m0/s1