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D-Cellobial

CAT: 0926-OC14037-02Size: 25 gDry Ice: NoHazardous: No
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CAT#:0926-OC14037-02Size:25 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
490-51-7
Synonyms
1,5-Anhydro-2-deoxy-4- (O-b-D-glucopyranosyl) -D-arabino-hex-1-enitol
MDL Number
MFCD22124324
Smiles
C1=CO[C@@H] ([C@H] ([C@@H]1O) O[C@H]2[C@@H] ([C@H] ([C@@H] ([C@H] (O2) CO) O) O) O) CO
Molecular Formula
C12H20O9
Molecular Weight
308.28 g/mol
Controlled
No

Chemical Information

Cellobial

RN & structure given in first source

CAS Number490-51-7
PubChem CID3081373
IUPAC Name(2S,3R,4S,5S,6R)-2-[[(2R,3S,4R)-4-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC12H20O9
Molecular Weight308.28
XLogP-3.1
Topological Polar Surface Area149
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count21
Formal Charge0
Complexity363
SMILES
C1=CO[C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO
InChI
InChI=1S/C12H20O9/c13-3-6-8(16)9(17)10(18)12(20-6)21-11-5(15)1-2-19-7(11)4-14/h1-2,5-18H,3-4H2/t5-,6-,7-,8-,9+,10-,11+,12+/m1/s1
InChIKey
HNXRLRRQDUXQEE-SVXPYECESA-N
Chemical Structure
2D Structure
2D structure of Cellobial
CAS: 490-51-7
CID: 3081373
Formula: C12H20O9
MW: 308.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight308.28
XLogP3-3.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass308.11073221
Monoisotopic Mass308.11073221
Topological Polar Surface Area149 Ų
Heavy Atom Count21
Formal Charge0
Complexity363
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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