2-[[(4aR,6S,7R,8S,8aR)-8-acetyloxy-2,2-dimethyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxycarbonyl]benzoic acid

Systemtic Name: 2-[[(4aR,6S,7R,8S,8aR)-8-acetyloxy-2,2-dimethyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxycarbonyl]benzoic acid Openeye Name: 2-[[(4aR,6S,7R,8S,8aR)-8-acetoxy-2,2-dimethyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxycarbonyl]benzoic acid CAS Name: 2-[[(4aR,6S,7R,8S,8aR)-8-acetyloxy-2,2-dimethyl-6-(phenylthio)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-oxomethyl]benzoic acid IUPAC Name: 2-[[(4aR,6S,7R,8S,8aR)-8-acetyloxy-2,2-dimethyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxycarbonyl]benzoic acid Traditional Name: 2-[[(4aR,6S,7R,8S,8aR)-8-acetoxy-2,2-dimethyl-6-(phenylthio)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxycarbonyl]benzoic acid Formula: C25H26O9S MolecularWeight: 502.53354

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1C2C(COC(O2)(C)C)OC(C1OC(=O)C3=CC=CC=C3C(=O)O)SC4=CC=CC=C4

Isomeric SMILES

CC(=O)O[C@H]1[C@H]2[C@@H](COC(O2)(C)C)O[C@H]([C@@H]1OC(=O)C3=CC=CC=C3C(=O)O)SC4=CC=CC=C4

InChI

InChI=1S/C25H26O9S/c1-14(26)31-20-19-18(13-30-25(2,3)34-19)32-24(35-15-9-5-4-6-10-15)21(20)33-23(29)17-12-8-7-11-16(17)22(27)28/h4-12,18-21,24H,13H2,1-3H3,(H,27,28)/t18-,19-,20+,21-,24+/m1/s1