5-(3-butylsulfanyl-4-methoxy-phenyl)-3-[(3-nitro-4-phenylmethoxy-phenyl)methyl]oxan-2-one

Systemtic Name: 5-(3-butylsulfanyl-4-methoxy-phenyl)-3-[(3-nitro-4-phenylmethoxy-phenyl)methyl]oxan-2-one Openeye Name: 3-[(4-benzyloxy-3-nitro-phenyl)methyl]-5-(3-butylsulfanyl-4-methoxy-phenyl)tetrahydropyran-2-one CAS Name: 5-[3-(butylthio)-4-methoxyphenyl]-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]-2-oxanone IUPAC Name: 5-(3-butylsulfanyl-4-methoxyphenyl)-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]oxan-2-one Traditional Name: 3-(4-benzoxy-3-nitro-benzyl)-5-[3-(butylthio)-4-methoxy-phenyl]tetrahydropyran-2-one Formula: C30H33NO6S MolecularWeight: 535.65112

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Descriptors Computed from Structure

Canonical SMILES:

CCCCSC1=C(C=CC(=C1)C2CC(C(=O)OC2)CC3=CC(=C(C=C3)OCC4=CC=CC=C4)[N+](=O)[O-])OC

Isomeric SMILES

CCCCSC1=C(C=CC(=C1)C2CC(C(=O)OC2)CC3=CC(=C(C=C3)OCC4=CC=CC=C4)[N+](=O)[O-])OC

InChI

InChI=1S/C30H33NO6S/c1-3-4-14-38-29-18-23(11-13-28(29)35-2)25-17-24(30(32)37-20-25)15-22-10-12-27(26(16-22)31(33)34)36-19-21-8-6-5-7-9-21/h5-13,16,18,24-25H,3-4,14-15,17,19-20H2,1-2H3