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D-Xylose (open chain)

Athanor · official

C5H10O5 · 150.13 g/mol

IUPAC name: (2R,3S,4R)-2,3,4,5-tetrahydroxypentanal

Also called D-xylose, wood sugar

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

Names and identifiers

IUPAC name
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
Synonyms
D-xylose, wood sugar, aldehydo-D-xylose
+ 36 more

D-xylo-pentose;D-xylose, RefChem:936054, GlyTouCan:G01550VL, G01550VL, DL-Xylose, (+)-Xylose, Xylose (VAN), CCRIS 1899, HSDB 3273, MFCD00198055, MFCD00151475, C5H10O5, (+-)-Xylose, Xylose CRS, D-(+)-Xylose;(+)-Xylose;Wood sugar, Xylose (Standard), EINECS 200-400-7, EINECS 247-395-8, D-Xylose - Syrup, ()-Xylos, NSC 122762, D-Xylose 1000 microg/mL in Methanol, (? currency)-Xylos, XYLOSE [VANDF], XYLOSE [HSDB], XYLOSE [WHO-DD], XYLOSE [MI], XYLOSE [MART.], UNII-A1TA934AKO, SCHEMBL15776, XYLOSE [ORANGE BOOK], GTPL4724, orb1302533, orb1311001, orb3025721, CHEBI:15936

Molecular formula
C5H10O5
Empirical formula
CH2O
Molecular weight
150.13 g/mol
Exact mass
150.05282
CAS number
58-86-6
PubChem CID
644160
Canonical SMILES
C(C(C(C(C=O)O)O)O)O
Isomeric SMILES
C([C@H]([C@@H]([C@H](C=O)O)O)O)O
InChI
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1
InChIKey
PYMYPHUHKUWMLA-VPENINKCSA-N
Molfile

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

Calculated

Heavy atoms
10
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.8
H-bond donors
4
H-bond acceptors
5
Rotatable bonds
4
TPSA (Ų)
98
Formal charge
0
XLogP3
-2.3 PubChem
Complexity
104 PubChem
Stereocenters
3 definedCIP: C3: R · C5: S · C7: 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%150.0535.7%151.0561.2%152.057

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
-2.74 Crippen (Wildman and Crippen 1999)
log S (water solubility)
1.22 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.76 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 150.13
  • log P ≤ 5 (Crippen): -2.74
  • H-bond donors ≤ 5: 4
  • H-bond acceptors ≤ 10: 5

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: Yuhao Chemical, Biosynth, 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]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. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  5. ·Literature on PubChem

Data last updated 2026-10-14.