[(2R,4aR,6S,7R,8S,8aS)-6-(1-adamantyloxy)-2-cyano-2-[(2-iodanylphenyl)methyl]-7-(phenylcarbonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate

Systemtic Name: [(2R,4aR,6S,7R,8S,8aS)-6-(1-adamantyloxy)-2-cyano-2-[(2-iodanylphenyl)methyl]-7-(phenylcarbonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate Openeye Name: [(2R,4aR,6S,7R,8S,8aS)-6-(1-adamantyloxy)-7-benzoyloxy-2-cyano-2-[(2-iodophenyl)methyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate CAS Name: benzoic acid [(2R,4aR,6S,7R,8S,8aS)-6-(1-adamantyloxy)-7-benzoyloxy-2-cyano-2-[(2-iodophenyl)methyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ester IUPAC Name: [(2R,4aR,6S,7R,8S,8aS)-6-(1-adamantyloxy)-7-benzoyloxy-2-cyano-2-[(2-iodophenyl)methyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate Traditional Name: benzoic acid [(2R,4aR,6S,7R,8S,8aS)-6-(1-adamantyloxy)-7-benzoyloxy-2-cyano-2-(2-iodobenzyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ester Formula: C39H38INO8 MolecularWeight: 775.62539

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)OC4C(C(C5C(O4)COC(O5)(CC6=CC=CC=C6I)C#N)OC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8

Isomeric SMILES

C1[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC34CC5CC(C3)CC(C5)C4)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)O[C@](O1)(CC8=CC=CC=C8I)C#N

InChI

InChI=1S/C39H38INO8/c40-30-14-8-7-13-29(30)21-39(23-41)44-22-31-32(48-39)33(46-35(42)27-9-3-1-4-10-27)34(47-36(43)28-11-5-2-6-12-28)37(45-31)49-38-18-24-15-25(19-38)17-26(16-24)20-38/h1-14,24-26,31-34,37H,15-22H2/t24?,25?,26?,31-,32+,33+,34-,37+,38?,39-/m1/s1