[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl] 3-(nitrooxymethyl)benzoate

Systemtic Name: [(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl] 3-(nitrooxymethyl)benzoate Openeye Name: [(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl] 3-(nitrooxymethyl)benzoate CAS Name: 3-(nitrooxymethyl)benzoic acid [(7R)-1,2,3-trimethoxy-10-(methylthio)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl] ester IUPAC Name: [(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl] 3-(nitrooxymethyl)benzoate Traditional Name: 3-(nitrooxymethyl)benzoic acid [(7R)-9-keto-1,2,3-trimethoxy-10-(methylthio)-6,7-dihydro-5H-benzo[a]heptalen-7-yl] ester Formula: C28H27NO9S MolecularWeight: 553.58028

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=C2C(=C1)CCC(C3=CC(=O)C(=CC=C32)SC)OC(=O)C4=CC(=CC=C4)CO[N+](=O)[O-])OC)OC

Isomeric SMILES

COC1=C(C(=C2C(=C1)CC[C@H](C3=CC(=O)C(=CC=C32)SC)OC(=O)C4=CC(=CC=C4)CO[N+](=O)[O-])OC)OC

InChI

InChI=1S/C28H27NO9S/c1-34-23-13-17-8-10-22(38-28(31)18-7-5-6-16(12-18)15-37-29(32)33)20-14-21(30)24(39-4)11-9-19(20)25(17)27(36-3)26(23)35-2/h5-7,9,11-14,22H,8,10,15H2,1-4H3/t22-/m1/s1