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beta-D-Glucopyranose

Athanor · official

C6H12O6 · 180.16 g/mol

IUPAC name: (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

Also called beta-glucose, dextrose, cellulose unit, D-glucose, beta-D-glucose

CarbohydratesHexoses
Open in Athanor
The structure of beta-D-Glucopyranose
Drawn from its SMILES with RDKit
Health hazardDangerMay cause allergy or asthma symptoms or breathing difficulties if inhaled

Names and identifiers

IUPAC name
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Synonyms
beta-glucose, dextrose, cellulose unit
+ 35 more

D-glucose, beta-D-glucose, CHEBI:15903, J4R00M814D, Beta-D-glucose anhydrous, Beta-d-glucose, anhydrous, DTXSID70883403, RefChem:143637, GlyTouCan:G71142DF, 207-756-2, DTXCID701022937, G71142DF, glucoside, Glucose oxidase, beta-Dextrose, (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol, (2R,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol, .beta.-D-Glucopyranose, (1->3)-beta-D-glucan, .beta.-D-Glucose, 1,3-beta-D-Glucan, MFCD00063989, (1->6)-beta-D-glucan, .beta.-d-Glucose, anhydrous, CHEMBL1614854, CHEBI:27380, CHEBI:37671, (+)-Glucose, 4-Morpholineacetic acid, a-Methylene-, Methyl ester, glucose oxidase from aspergillus niger, Oxidase, glucose, Glucodin, Meritose, Clintose L, CPC hydrate

Molecular formula
C6H12O6
Empirical formula
CH2O
Molecular weight
180.16 g/mol
Exact mass
180.06339
CAS number
492-61-5
PubChem CID
64689
Canonical SMILES
C(C1C(C(C(C(O1)O)O)O)O)O
Isomeric SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
InChI
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1
InChIKey
WQZGKKKJIJFFOK-VFUOTHLCSA-N
Molfile

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

Calculated

Heavy atoms
12
Rings
1
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
1
H-bond donors
5
H-bond acceptors
6
Rotatable bonds
1
TPSA (Ų)
110.4 computed here · PubChem 110
Formal charge
0
XLogP3
-2.6 PubChem
Complexity
151 PubChem
Stereocenters
5 definedCIP: C3: R · C5: R · C7: R · C9: S · C11: S
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

  • C40.00%
  • H6.71%
  • O53.28%

Isotope pattern

100%180.0636.9%181.0671.4%182.068

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
-3.22 Crippen (Wildman and Crippen 1999)
log S (water solubility)
1.14 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.6 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 180.16
  • log P ≤ 5 (Crippen): -3.22
  • H-bond donors ≤ 5: 5
  • H-bond acceptors ≤ 10: 6

Passes all 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

Danger

Most widely reported: 298 company reports to ECHA. Source [1].

  • Health hazard
  • H334May cause allergy or asthma symptoms or breathing difficulties if inhaled (99.3% of reports)

Precautionary statements: P233, P260, P271, P284, P304+P340, P342+P316, P403, P501

View all classifications (2)
  • [1] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 0.7% (2 of 298) of reports.
  • [1] European Chemicals Agency (ECHA) · 298 reports · DangerH334

Safety data sheets on the supplier’s page: eMolecules, RR Scientific, Aladdin Scientific.

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]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  6. [6]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  7. [7]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  8. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  9. ·Literature on PubChem

Data last updated 2026-10-14.