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Cellobiose

Athanor · official

C12H22O11 · 342.3 g/mol

IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

Also called cellulose disaccharide, cellobiose

Carbohydrates
Open in Athanor
The structure of Cellobiose
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
Synonyms
cellulose disaccharide, cellobiose, D-(+)-Cellobiose
+ 36 more

Cellose, CHEBI:17057, 1-beta-D-Glucopyranosyl-4-D-glucopyranose, D-Glucosyl-beta-(1-4)-D-glucose, 4-O-beta-D-Glucopyranosyl-D-glucose, 4-beta-D-glucopyranosyl-D-glucopyranose, 4-(beta-D-Glucosido)-D-glucose, D-Glucose, 4-O-beta-D-glucopyranosyl-, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol, BM3MOX055H, DTXSID3045984, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-((2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl)oxyoxane-3,4,5-triol, D-Glucopyranose, 4-O-beta-D-glucopyranosyl-, RefChem:130476, GlyTouCan:G12460QS, 2-(hydroxymethyl)-6-(4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl)oxyoxane-3,4,5-triol, G12460QS, 4 O beta D Glucopyranosyl D glucopyranose, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(((2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy)oxane-3,4,5-triol, 208-436-5, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(((2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy)oxane-3,4,5-triol, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-((2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl)oxyoxane-3,4,5-triol, D-Cellobiose, D-Cellbiose, 4-O-beta-D-glucopyranosyl-D-glucopyranose, D(+)-Cellobiose, AI3-18877, 4-o-(beta-d-glucopyranosyl)-d-glucopyranose, D-celiobiose, D-(+)-Cellose, BETA-D-GLUCOPYRANOSYL(1-4)-D-GLUCOPYRANOSE, bmse000138, bmse000889, bmse000939, Epitope ID:1338201, SCHEMBL233414

Molecular formula
C12H22O11
Empirical formula
C12H22O11
Molecular weight
342.3 g/mol
Exact mass
342.11621
CAS number
528-50-7
PubChem CID
439178
Canonical SMILES
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Isomeric SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O
InChI
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1
InChIKey
GUBGYTABKSRVRQ-CUHNMECISA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
23
Rings
2
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
1
H-bond donors
8
H-bond acceptors
11
Rotatable bonds
4
TPSA (Ų)
189.5 computed here · PubChem 190
Formal charge
0
XLogP3
-4.7 PubChem
Complexity
382 PubChem
Stereocenters
9 defined, 1 undefinedCIP: C3: R · C5: undefined · C7: R · C9: R · C11: S · C13: S · C15: R · C18: S · C20: S · C22: R
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C42.11%
  • H6.48%
  • O51.41%

Isotope pattern

100%342.11614%343.1203.1%344.121345.124

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
-5.4 Crippen (Wildman and Crippen 1999)
log S (water solubility)
1.7 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
4.28 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 342.3
  • log P ≤ 5 (Crippen): -5.4
  • H-bond donors ≤ 5: 8
  • H-bond acceptors ≤ 10: 11

Breaks 2 of the four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

This chemical does not meet GHS hazard criteria for 100% (7 of 7) of all reports.[1]

Safety data sheets on the supplier’s page: Molport, A2B Chem, Mcule.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  2. [2]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  3. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  4. ·Literature on PubChem

Data last updated 2026-10-14.