2-[4,5-bis(oxidanyl)-1-oxidanylidene-6-phenylmethoxy-2-(phenylmethyl)thiepan-3-yl]oxybenzenecarbonitrile

Systemtic Name: 2-[4,5-bis(oxidanyl)-1-oxidanylidene-6-phenylmethoxy-2-(phenylmethyl)thiepan-3-yl]oxybenzenecarbonitrile Openeye Name: 2-(2-benzyl-6-benzyloxy-4,5-dihydroxy-1-oxo-thiepan-3-yl)oxybenzonitrile CAS Name: 2-[[4,5-dihydroxy-1-oxo-6-phenylmethoxy-2-(phenylmethyl)-3-thiepanyl]oxy]benzonitrile IUPAC Name: 2-(2-benzyl-4,5-dihydroxy-1-oxo-6-phenylmethoxythiepan-3-yl)oxybenzonitrile Traditional Name: 2-(6-benzoxy-2-benzyl-4,5-dihydroxy-1-keto-thiepan-3-yl)oxybenzonitrile Formula: C27H27NO5S MolecularWeight: 477.57198

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Descriptors Computed from Structure

Canonical SMILES:

C1C(C(C(C(C(S1=O)CC2=CC=CC=C2)OC3=CC=CC=C3C#N)O)O)OCC4=CC=CC=C4

Isomeric SMILES

C1C(C(C(C(C(S1=O)CC2=CC=CC=C2)OC3=CC=CC=C3C#N)O)O)OCC4=CC=CC=C4

InChI

InChI=1S/C27H27NO5S/c28-16-21-13-7-8-14-22(21)33-27-24(15-19-9-3-1-4-10-19)34(31)18-23(25(29)26(27)30)32-17-20-11-5-2-6-12-20/h1-14,23-27,29-30H,15,17-18H2