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Palatinose Hydrate

CAT: 0127-OR1014570-01Size: 25 gDry Ice: NoHazardous: No
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CAT#:0127-OR1014570-01Size:25 g
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CAS Number
343336-76-5
Purity
98%
Smiles
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H](C(O2)(CO)O)O)O)O)O)O)O.O

Chemical Information

Isomaltulose monohydrate
CAS Number343336-76-5
PubChem CID52994241
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]oxane-3,4,5-triol;hydrate
Molecular FormulaC12H24O12
Molecular Weight360.31
Topological Polar Surface Area191
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Heavy Atom Count24
Formal Charge0
Complexity395
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H](C(O2)(CO)O)O)O)O)O)O)O.O
InChI
InChI=1S/C12H22O11.H2O/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5;/h4-11,13-20H,1-3H2;1H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?;/m1./s1
InChIKey
XZKUCJJNNDINKX-HGLHLWFZSA-N
Chemical Structure
2D Structure
2D structure of Isomaltulose monohydrate
CAS: 343336-76-5
CID: 52994241
Formula: C12H24O12
MW: 360.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight360.31
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Exact Mass360.12677620
Monoisotopic Mass360.12677620
Topological Polar Surface Area191 Ų
Heavy Atom Count24
Formal Charge0
Complexity395
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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