9F3

(2R,3'S,4'S,4aR,5'R,6R,7R,7aS)-4a,5',6-tris(hydroxymethyl)spiro[3,6,7,7a-tetrahydrofuro[2,3-b][1,4]dioxine-2,2'-oxolane ]-3',4',7-triol

Created:2018-04-04
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count42
Chiral Atom Count8
Bond Count44
Aromatic Bond Count0
2D diagram of 9F3

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Chemical Component Summary

Name(2R,3'S,4'S,4aR,5'R,6R,7R,7aS)-4a,5',6-tris(hydroxymethyl)spiro[3,6,7,7a-tetrahydrofuro[2,3-b][1,4]dioxine-2,2'-oxolane ]-3',4',7-triol
SynonymsBeta-2,1'-alpha-2',3-Difructofuranose anhydride
Systematic Name (OpenEye OEToolkits)(2~{R},3'~{S},4'~{S},4~{a}~{R},5'~{R},6~{R},7~{R},7~{a}~{S})-4~{a},5',6-tris(hydroxymethyl)spiro[3,6,7,7~{a}-tetrahydrofuro[2,3-b][1,4]dioxine-2,2'-oxolane]-3',4',7-triol
FormulaC12 H20 O10
Molecular Weight324.281
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385OC[CH]1O[C]2(CO[C]3(CO)O[CH](CO)[CH](O)[CH]3O2)[CH](O)[CH]1O
SMILESOpenEye OEToolkits2.0.6C1C2(C(C(C(O2)CO)O)O)OC3C(C(OC3(O1)CO)CO)O
Canonical SMILESCACTVS3.385 OC[C@H]1O[C@@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O2)[C@@H](O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits2.0.6 C1[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H](O[C@]3(O1)CO)CO)O
InChIInChI1.03 InChI=1S/C12H20O10/c13-1-5-7(16)9(18)12(21-5)4-19-11(3-15)10(22-12)8(17)6(2-14)20-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1
InChIKeyInChI1.03 KSRQDWNGXKYIDO-TWOHWVPZSA-N

Related Resource References

Resource NameReference
PubChem 196181
CCDC/CSD BIVZAH