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D-Mannopyranose

Athanor · official

C6H12O6 · 180.16 g/mol

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

Also called mannose, carubinose, seminose

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

Names and identifiers

IUPAC name
(3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Synonyms
mannose, carubinose, seminose
+ 38 more

mannopyranose, mannopyranoside, MAN, d-mannopyranoside, D-Man, D-Mannose, Man (SNFG), Mannose, SNFG:Man, D(+)-Mannose, (3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol, CHEBI:4208, MFCD00064122, (+)-Mannose, (3S,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol, (+-)-Mannose, SMR000857125, D-Mannose Tablets, alpha,beta-D-mannopyranose, bmse000018, bmse000874, bmse000882, Epitope ID:152206, SCHEMBL38300, MLS001332527, MLS001332528, SCHEMBL317187, CHEMBL469448, GTPL4650, orb1221479, orb1224786, orb1310462, SCHEMBL1267724, MSK2839, DTXSID501337491, HMS2236J04, BDBM50448403, EBC-44235

Molecular formula
C6H12O6
Empirical formula
CH2O
Molecular weight
180.16 g/mol
Exact mass
180.06339
CAS number
3458-28-4
PubChem CID
18950
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-QTVWNMPRSA-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: S · C9: S · C11: 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
-3.22 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: Enamine, Alfa Chemistry, Molport.

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. [4]NIST Mass Spectrometry Data Center · Linked only · 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.