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Cellobiitol

CAT: 0926-OC05007-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-OC05007-02Size:100 mg
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CAS Number
535-94-4
Synonyms
4-O- (b-D-Glucopyranosyl) -D-glucitol
MDL Number
MFCD00676676
Smiles
C ([C@@H]1[C@H] ([C@@H] ([C@H] ([C@@H] (O1) O[C@H] ([C@@H] (CO) O) [C@@H] ([C@H] (CO) O) O) O) O) O) O
Molecular Formula
C12H24O11
Molecular Weight
344.31 g/mol
Controlled
No

Chemical Information

Cellobiitol

Cellobiotol is a glycosyl alditol consisting of beta-D-glucopyranose and D-glucitol residues joined in sequence by a (14) glycosidic bond. It is functionally related to a beta-D-glucose and a D-glucitol.

CAS Number535-94-4
PubChem CID160514
IUPAC Name(2S,3R,4R,5R)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
Molecular FormulaC12H24O11
Molecular Weight344.31
XLogP-5.2
Topological Polar Surface Area201
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count23
Formal Charge0
Complexity343
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O
InChI
InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1
InChIKey
VQHSOMBJVWLPSR-WELRSGGNSA-N
Chemical Structure
2D Structure
2D structure of Cellobiitol
CAS: 535-94-4
CID: 160514
Formula: C12H24O11
MW: 344.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight344.31
XLogP3-5.2
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass344.13186158
Monoisotopic Mass344.13186158
Topological Polar Surface Area201 Ų
Heavy Atom Count23
Formal Charge0
Complexity343
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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