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D-Allose

Athanor · official

C6H12O6 · 180.16 g/mol

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

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

Names and identifiers

IUPAC name
(3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Synonyms
d-Gulopyranose, D-Gulo-hexose, gulopyranoside
+ 26 more

D-Gulopyranoside, D-Gul, CHEBI:4191, SNFG:Gul, Gul (SNFG), RefChem:937723, GlyTouCan:G14783GG, DTXCID3095191, CHEBI:27611, G14783GG, 224-118-9, 25008KX916, D-Gulose, DTXSID201015880, Gul, Gulopyranose, Gulose, GULOSE, D-, SCHEMBL77612, SCHEMBL9420877, CHEMBL2093058, WQZGKKKJIJFFOK-CBPJZXOFSA-N, MFCD00069823, C06465, Q27106313, (3R,4R,5R,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol

Molecular formula
C6H12O6
Empirical formula
CH2O
Molecular weight
180.16 g/mol
Exact mass
180.06339
CAS number
2595-97-3
PubChem CID
441033
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(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-CBPJZXOFSA-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
4 defined, 1 undefinedCIP: C3: R · C5: undefined · C7: R · C9: R · C11: 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

  • 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

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: Clinivex, RR Scientific, 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]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  2. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  3. ·Literature on PubChem

Data last updated 2026-10-14.