disodium [(1S,2S,5S,6R)-3-bromanyl-5-methoxy-6-phenylmethoxy-2-sulfonatooxy-cyclohex-3-en-1-yl] sulfate

Systemtic Name: disodium [(1S,2S,5S,6R)-3-bromanyl-5-methoxy-6-phenylmethoxy-2-sulfonatooxy-cyclohex-3-en-1-yl] sulfate Openeye Name: disodium [(1S,2S,5S,6R)-6-benzyloxy-3-bromo-5-methoxy-2-sulfonatooxy-cyclohex-3-en-1-yl] sulfate CAS Name: disodium [(1S,2S,5S,6R)-3-bromo-5-methoxy-6-phenylmethoxy-2-sulfonatooxy-1-cyclohex-3-enyl] sulfate IUPAC Name: disodium [(1S,2S,5S,6R)-3-bromo-5-methoxy-6-phenylmethoxy-2-sulfonatooxycyclohex-3-en-1-yl] sulfate Traditional Name: disodium [(1S,2S,5S,6R)-6-benzoxy-3-bromo-5-methoxy-2-sulfato-cyclohex-3-en-1-yl] sulfate Formula: C14H15BrNa2O10S2 MolecularWeight: 533.27644

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Descriptors Computed from Structure

Canonical SMILES:

COC1C=C(C(C(C1OCC2=CC=CC=C2)OS(=O)(=O)[O-])OS(=O)(=O)[O-])Br.[Na+].[Na+]

Isomeric SMILES

CO[C@H]1C=C([C@H]([C@H]([C@@H]1OCC2=CC=CC=C2)OS(=O)(=O)[O-])OS(=O)(=O)[O-])Br.[Na+].[Na+]

InChI

InChI=1S/C14H17BrO10S2.2Na/c1-22-11-7-10(15)12(24-26(16,17)18)14(25-27(19,20)21)13(11)23-8-9-5-3-2-4-6-9;;/h2-7,11-14H,8H2,1H3,(H,16,17,18)(H,19,20,21);;/q;2*+1/p-2/t11-,12+,13+,14+;;/m0../s1