hydroxymethyl-[(1S,2S,4R,5S)-2,3,4-tri(butanoyloxy)-5,6-bis[[hydroxymethyl(oxidanyl)phosphoryl]oxy]cyclohexyl]oxy-phosphinic acid

Systemtic Name: hydroxymethyl-[(1S,2S,4R,5S)-2,3,4-tri(butanoyloxy)-5,6-bis[[hydroxymethyl(oxidanyl)phosphoryl]oxy]cyclohexyl]oxy-phosphinic acid Openeye Name: hydroxymethyl-[(1S,2S,4R,5S)-2,3,4-tri(butanoyloxy)-5,6-bis[[hydroxy(hydroxymethyl)phosphoryl]oxy]cyclohexoxy]phosphinic acid CAS Name: [(1S,3S,4R,6S)-2,3-bis[[hydroxy(hydroxymethyl)phosphoryl]oxy]-4,5,6-tris(1-oxobutoxy)cyclohexyl]oxy-(hydroxymethyl)phosphinic acid IUPAC Name: hydroxymethyl-[(1S,2S,4R,5S)-2,3,4-tri(butanoyloxy)-5,6-bis[[hydroxy(hydroxymethyl)phosphoryl]oxy]cyclohexyl]oxyphosphinic acid Traditional Name: methylol-[(1S,2S,4R,5S)-2,3,4-tributyryloxy-5,6-bis[[hydroxy(methylol)phosphoryl]oxy]cyclohexoxy]phosphinic acid Formula: C21H39O18P3 MolecularWeight: 672.444843

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)OC1C(C(C(C(C1OC(=O)CCC)OP(=O)(CO)O)OP(=O)(CO)O)OP(=O)(CO)O)OC(=O)CCC

Isomeric SMILES

CCCC(=O)O[C@@H]1[C@@H](C([C@H]([C@@H](C1OC(=O)CCC)OC(=O)CCC)OP(=O)(CO)O)OP(=O)(CO)O)OP(=O)(CO)O

InChI

InChI=1S/C21H39O18P3/c1-4-7-13(25)34-16-17(35-14(26)8-5-2)19(37-40(28,29)10-22)21(39-42(32,33)12-24)20(38-41(30,31)11-23)18(16)36-15(27)9-6-3/h16-24H,4-12H2,1-3H3,(H,28,29)(H,30,31)(H,32,33)/t16?,17-,18+,19-,20-,21?/m0/s1