methyl 4-(3-chloranylpropyl)-3-oxidanyl-7-phenylmethoxy-2,3-dihydro-1,5-benzoxathiepine-4-carboxylate

Systemtic Name: methyl 4-(3-chloranylpropyl)-3-oxidanyl-7-phenylmethoxy-2,3-dihydro-1,5-benzoxathiepine-4-carboxylate Openeye Name: methyl 7-benzyloxy-4-(3-chloropropyl)-3-hydroxy-2,3-dihydro-1,5-benzoxathiepine-4-carboxylate CAS Name: 4-(3-chloropropyl)-3-hydroxy-7-phenylmethoxy-2,3-dihydro-1,5-benzoxathiepin-4-carboxylic acid methyl ester IUPAC Name: methyl 4-(3-chloropropyl)-3-hydroxy-7-phenylmethoxy-2,3-dihydro-1,5-benzoxathiepine-4-carboxylate Traditional Name: 7-benzoxy-4-(3-chloropropyl)-3-hydroxy-2,3-dihydro-1,5-benzoxathiepin-4-carboxylic acid methyl ester Formula: C21H23ClO5S MolecularWeight: 422.92232

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1(C(COC2=C(S1)C=C(C=C2)OCC3=CC=CC=C3)O)CCCCl

Isomeric SMILES

COC(=O)C1(C(COC2=C(S1)C=C(C=C2)OCC3=CC=CC=C3)O)CCCCl

InChI

InChI=1S/C21H23ClO5S/c1-25-20(24)21(10-5-11-22)19(23)14-27-17-9-8-16(12-18(17)28-21)26-13-15-6-3-2-4-7-15/h2-4,6-9,12,19,23H,5,10-11,13-14H2,1H3