94E

(3~{a}~{R},4~{R},5~{S},6~{R},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol

Created: 2017-04-17
Last modified:  2017-08-09

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Chemical Details

Formal Charge0
Atom Count28
Chiral Atom Count6
Bond Count29
Aromatic Bond Count0
2D diagram of 94E
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Chemical Component Summary

Name(3~{a}~{R},4~{R},5~{S},6~{R},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol
Systematic Name (OpenEye OEToolkits)(3~{a}~{R},4~{R},5~{S},6~{R},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol
FormulaC7 H12 O8 S
Molecular Weight256.23
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2O[S](=O)(=O)O[CH]12
SMILESOpenEye OEToolkits2.0.6C(C1C(C(C(C2C1OS(=O)(=O)O2)O)O)O)O
Canonical SMILESCACTVS3.385 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O[S](=O)(=O)O[C@@H]12
Canonical SMILESOpenEye OEToolkits2.0.6 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H]2[C@H]1OS(=O)(=O)O2)O)O)O)O
InChIInChI1.03 InChI=1S/C7H12O8S/c8-1-2-3(9)4(10)5(11)7-6(2)14-16(12,13)15-7/h2-11H,1H2/t2-,3-,4+,5-,6+,7-/m1/s1
InChIKeyInChI1.03 ZCXRKCCKXOHKLN-XQCVOTFFSA-N

Related Resource References

Resource NameReference
PubChem 129316474