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D-Fructose (open chain)

Athanor · official

C6H12O6 · 180.16 g/mol

IUPAC name: (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

Also called D-fructose, levulose, fruit sugar

Carbohydrates
Open in Athanor
The structure of D-Fructose (open chain)
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
Synonyms
D-fructose, levulose, fruit sugar
+ 39 more

D-(-)-Fructose, RefChem:937662, GlyTouCan:G58862IB, G58862IB, D(-)-Fructose, DL-Fructose, Methose, D-(-)-Levulose, keto-D-fructose, arabino-2-Hexulose, D-Levulose, MFCD00148910, 02T79V874P, rel-(3S,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one, Fructose, D-, Fructose [JAN], Hi-Fructo 970, D-(-)-Fructose, >=99%, CAS-57-48-7, (+-)-Fructose, CCRIS 3335, Fructose [USP:JAN], EINECS 200-333-3, UNII-6YSS42VSEV, fru-ring, AI3-23514, D-fructose-ring, Cranberry Powder, Sugar fruit fine, UNII-02T79V874P, NCGC00160604-01, Fructose (VAN), FUD, D-(-)fructose, Fructon (TN), D(-)-ructose, .ALPHA.-ACROSE, FRUCTOSE [FCC], FRUCTOSE [II]

Molecular formula
C6H12O6
Empirical formula
CH2O
Molecular weight
180.16 g/mol
Exact mass
180.06339
CAS number
57-48-7
PubChem CID
5984
Canonical SMILES
C(C(C(C(C(=O)CO)O)O)O)O
Isomeric SMILES
C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O
InChI
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1
InChIKey
BJHIKXHVCXFQLS-UYFOZJQFSA-N
Molfile

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

Calculated

Heavy atoms
12
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.83
H-bond donors
5
H-bond acceptors
6
Rotatable bonds
5
TPSA (Ų)
118.2 computed here · PubChem 118
Formal charge
0
XLogP3
-3.2 PubChem
Complexity
147 PubChem
Stereocenters
3 definedCIP: C3: R · C5: R · C7: 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
-3.38 Crippen (Wildman and Crippen 1999)
log S (water solubility)
1.5 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.67 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): -3.38
  • 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: Sigma-Aldrich, Mcule, Alfa Chemistry.

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]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  2. [2]MassBank Europe · 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. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  5. ·Literature on PubChem

Data last updated 2026-10-14.