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D-Mannose (open chain)

Athanor · official

C6H12O6 · 180.16 g/mol

IUPAC name: (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

Also called D-mannose, seminose

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

Names and identifiers

IUPAC name
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
Synonyms
D-mannose, seminose, (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
+ 36 more

Demannose, PHA4727WTP, CERC-802, GlyTouCan:G95531HX, RefChem:1083138, G95531HX, DL-Mannose, aldehydo-D-mannose, aldehydo-D-manno-hexose, Mannose, D-, MFCD00799233, D-Mannose - F, UNII-PHA4727WTP, Demanosa, NSC26247, D-Mannose - F (from birch), NSC-26247, D-?Mannose, demannose [INN], Mannopyranose, D-, EINECS 222-392-4, NSC 26247, D(+) -Mannose, D-Mannose (Standard), Demannose [WHO-DD], MANNOSE [VANDF], D-MANNOSE [MI], MANNOSE [USP-RS], MANNOSE, D- [II], SCHEMBL14865, glycoprotein-phospho-D-mannose, orb1302546, orb3025610, QSPL 159, CHEMBL1232295, DTXSID5040463

Molecular formula
C6H12O6
Empirical formula
CH2O
Molecular weight
180.16 g/mol
Exact mass
180.06339
CAS number
3458-28-4
PubChem CID
161658
Canonical SMILES
C(C(C(C(C(C=O)O)O)O)O)O
Isomeric SMILES
C([C@H]([C@H]([C@@H]([C@@H](C=O)O)O)O)O)O
InChI
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1
InChIKey
GZCGUPFRVQAUEE-KVTDHHQDSA-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
-2.9 PubChem
Complexity
138 PubChem
Stereocenters
4 definedCIP: C3: R · C5: R · C7: S · C9: 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
3.91 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

This chemical does not meet GHS hazard criteria for 99.4% (158 of 159) of all reports.[1]

Safety data sheets on the supplier’s page: Molport, Key Organics/BIONET, MedChemexpress MCE.

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]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]MassBank of North America (MoNA) · CC BY 4.0 · 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.