[(2R,3S,4S,5S,6S)-6-heptylsulfanyl-2-(hydroxymethyl)-4-oxidanyl-5-(phenylcarbonyloxy)oxan-3-yl] benzoate

Systemtic Name: [(2R,3S,4S,5S,6S)-6-heptylsulfanyl-2-(hydroxymethyl)-4-oxidanyl-5-(phenylcarbonyloxy)oxan-3-yl] benzoate Openeye Name: [(2R,3S,4S,5S,6S)-5-benzoyloxy-6-heptylsulfanyl-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl] benzoate CAS Name: benzoic acid [(2R,3S,4S,5S,6S)-5-benzoyloxy-6-(heptylthio)-4-hydroxy-2-(hydroxymethyl)-3-oxanyl] ester IUPAC Name: [(2R,3S,4S,5S,6S)-5-benzoyloxy-6-heptylsulfanyl-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate Traditional Name: benzoic acid [(2R,3S,4S,5S,6S)-5-benzoyloxy-6-(heptylthio)-4-hydroxy-2-methylol-tetrahydropyran-3-yl] ester Formula: C27H34O7S MolecularWeight: 502.61966

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCSC1C(C(C(C(O1)CO)OC(=O)C2=CC=CC=C2)O)OC(=O)C3=CC=CC=C3

Isomeric SMILES

CCCCCCCS[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)OC(=O)C2=CC=CC=C2)O)OC(=O)C3=CC=CC=C3

InChI

InChI=1S/C27H34O7S/c1-2-3-4-5-12-17-35-27-24(34-26(31)20-15-10-7-11-16-20)22(29)23(21(18-28)32-27)33-25(30)19-13-8-6-9-14-19/h6-11,13-16,21-24,27-29H,2-5,12,17-18H2,1H3/t21-,22+,23-,24+,27+/m1/s1