[(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate

Systemtic Name: [(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate Openeye Name: [(2R,4aR,6S,7R,8S,8aR)-8-benzyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid [(2R,4aR,6S,7R,8S,8aR)-6-(ethylthio)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] ester IUPAC Name: [(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [(2R,4aR,6S,7R,8S,8aR)-8-benzoxy-6-(ethylthio)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] ester Formula: C29H29NO8S MolecularWeight: 551.60746

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1C(C(C2C(O1)COC(O2)C3=CC=CC=C3)OCC4=CC=CC=C4)OC(=O)C5=CC=C(C=C5)[N+](=O)[O-]

Isomeric SMILES

CCS[C@H]1[C@@H]([C@H]([C@H]2[C@H](O1)CO[C@H](O2)C3=CC=CC=C3)OCC4=CC=CC=C4)OC(=O)C5=CC=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C29H29NO8S/c1-2-39-29-26(37-27(31)20-13-15-22(16-14-20)30(32)33)25(34-17-19-9-5-3-6-10-19)24-23(36-29)18-35-28(38-24)21-11-7-4-8-12-21/h3-16,23-26,28-29H,2,17-18H2,1H3/t23-,24-,25+,26-,28-,29+/m1/s1