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D-Glyceraldehyde

Athanor · official

C3H6O3 · 90.08 g/mol

IUPAC name: (2R)-2,3-dihydroxypropanal

Also called glyceraldehyde, triose, glycerose, Fischer reference

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

Names and identifiers

IUPAC name
(2R)-2,3-dihydroxypropanal
Synonyms
glyceraldehyde, triose, glycerose
+ 39 more

Fischer reference, (2R)-2,3-DIHYDROXYPROPANAL, Glyceraldehyde, D-, D-aldotriose, D-glycerose, D-2,3-dihydroxypropanal, D-2,3-dihydroxypropionaldehyde, 41A680M0WB, NSC-91534, CHEBI:17378, DTXSID70196464, (+)-glyceraldehyde, RefChem:583858, GlyTouCan:G72943US, DTXCID80118955, G72943US, 207-217-1, D-(+)-Glyceraldehyde, Triose, (R)-2,3-Dihydroxypropanal, (R)-glyceraldehyde, NSC 91534, Propanal, 2,3-dihydroxy-, (2R)-, UNII-41A680M0WB, Propanal, 2,3-dihydroxy-, (r)-, EINECS 207-217-1, MFCD00064378, D-Glyceraldehyde (>80%), D(+)-Glyceraldehyde, Propanal, 2,3-dihydroxy-, (R)- (9CI), 3GR, (r)-(+)-glyceraldehyde, 4,4,4-Trifluoro-3-trifluoromethylbutyric Acid; 3-Trifluoromethyl-4,4,4-trifluorobutanoic Acid, (R)-2,3-Dihydroxypropanal, 80%, bmse000298, SCHEMBL22045, orb2940988, Propanal,3-dihydroxy-, (R)-, BDBM16443

Molecular formula
C3H6O3
Empirical formula
CH2O
Molecular weight
90.08 g/mol
Exact mass
90.03169
CAS number
453-17-8
PubChem CID
79014
Canonical SMILES
C(C(C=O)O)O
Isomeric SMILES
C([C@H](C=O)O)O
InChI
InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1
InChIKey
MNQZXJOMYWMBOU-VKHMYHEASA-N
Molfile

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

Calculated

Heavy atoms
6
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.67
H-bond donors
2
H-bond acceptors
3
Rotatable bonds
2
TPSA (Ų)
57.5
Formal charge
0
XLogP3
-1.6 PubChem
Complexity
43 PubChem
Stereocenters
1 definedCIP: C3: 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%90.0323.4%91.03592.036

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
-1.46 Crippen (Wildman and Crippen 1999)
log S (water solubility)
0.65 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.73 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 90.08
  • log P ≤ 5 (Crippen): -1.46
  • H-bond donors ≤ 5: 2
  • H-bond acceptors ≤ 10: 3

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: Alfa Chemistry, CATO Research Chemicals Inc., Acmec Biochemical.

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 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.