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beta-D-Fructofuranose

Athanor · official

C6H12O6 · 180.16 g/mol

IUPAC name: (2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol

Also called fructose, levulose, fruit sugar, ketohexose, D-fructose

Carbohydrates
Open in Athanor
The structure of beta-D-Fructofuranose
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol
Synonyms
fructose, levulose, fruit sugar
+ 38 more

ketohexose, D-fructose, beta-Levulose, beta-D-Fructose, beta-Fruit sugar, beta-D-Arabino-hexulose, B986VTP17J, CHEBI:28645, DTXSID60859011, RefChem:937011, GlyTouCan:G23778LQ, BETA-D.-FRUCTOFURANOSE, DTXCID103081, DTXSID20273991, G23778LQ, Fructooligosaccharides, (2R,3S,4S,5R)-2,5-bis(hydroxymethyl)tetrahydrofuran-2,3,4-triol, b-D-Fructofuranose, Lactulose Impurity 31, MFCD20488856, |A-D-fructofuranose, Oligolevulose, delta-Fructose, Fructose CRS, Beta-delta-fructose, |?-D-Fructose, delta-(-)-Fructose, beta-D-Fructofuranoside, Lactulose Impurity 11, 2x7x, Fructose, furanose form, Beta-delta-fructofuranose, Topiramate impurity E CRS, Beta-delta-arabino-hexulose, SCHEMBL3966, (2->1)-beta-D-fructan, (2,1-beta-D-Fructosyl)n, UNII-B986VTP17J

Molecular formula
C6H12O6
Empirical formula
CH2O
Molecular weight
180.16 g/mol
Exact mass
180.06339
CAS number
57-48-7
PubChem CID
439709
Canonical SMILES
C(C1C(C(C(O1)(CO)O)O)O)O
Isomeric SMILES
C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O
InChI
InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1
InChIKey
RFSUNEUAIZKAJO-ARQDHWQXSA-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
2
TPSA (Ų)
110.4 computed here · PubChem 110
Formal charge
0
XLogP3
-2.3 PubChem
Complexity
162 PubChem
Stereocenters
4 definedCIP: C3: R · C5: 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)
1.2 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.98 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

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: Ambeed, InvivoChem, RR 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]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  2. [2]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  4. [4]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  5. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  6. ·Literature on PubChem

Data last updated 2026-10-14.