Athanor by arbastro
download
Library

Raffinose

Athanor · official

C18H32O16 · 504.4 g/mol

IUPAC name: (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Also called melitose, gossypose, trisaccharide, prebiotic

Carbohydrates
Open in Athanor
The structure of Raffinose
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms
melitose, gossypose, trisaccharide
+ 21 more

prebiotic, Planteose, 50Z20GQP23, 6F-alpha-D-Galactosylsucrose, CHEBI:17332, DTXSID90331471, alpha-D-galactopyranosyl-(1->6)-beta-D-fructofuranosyl alpha-D-glucopyranoside, alpha-D-Glucopyranoside, o-alpha-D-galactopyranosyl-(1->6)-beta-D-fructofuranosyl, Glucopyranoside, o-alpha-D-galactopyranosyl-(1->6)-beta-D-fructofuranosyl, alpha-D-, RefChem:174744, GlyTouCan:G56466FI, DTXCID40282565, G56466FI, (2S,3R,4S,5R,6R)-2-(((2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxolan-2-yl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, UNII-50Z20GQP23, 6(F)-alpha-D-galactosylsucrose, SCHEMBL14935969, C03848, Q27102324, .ALPHA.-D-GLUCOPYRANOSIDE, O-.ALPHA.-D-GALACTOPYRANOSYL-(1->6)-.BETA.-D-FRUCTOFURANOSYL, GLUCOPYRANOSIDE, O-.ALPHA.-D-GALACTOPYRANOSYL-(1->6)-.BETA.-D-FRUCTOFURANOSYL, .ALPHA.-D-

Molecular formula
C18H32O16
Empirical formula
C9H16O8
Molecular weight
504.4 g/mol
Exact mass
504.16903
CAS number
512-69-6
PubChem CID
440140
Canonical SMILES
C(C1C(C(C(C(O1)OCC2C(C(C(O2)(CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O)O
Isomeric SMILES
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@](O2)(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-10(24)15(29)18(4-21,33-7)34-17-14(28)12(26)9(23)6(2-20)32-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1
InChIKey
NIBVDXPSJBYJFT-ZQSKZDJDSA-N
Molfile

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

Calculated

Heavy atoms
34
Rings
3
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
1
H-bond donors
11
H-bond acceptors
16
Rotatable bonds
8
TPSA (Ų)
268.7 computed here · PubChem 269
Formal charge
0
XLogP3
-5.8 PubChem
Complexity
655 PubChem
Stereocenters
14 definedCIP: C3: R · C5: S · C8: R · C10: S · C14: R · C16: R · C19: S · C21: S · C23: R · C25: S · C27: S · C29: 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

  • C42.86%
  • H6.39%
  • O50.75%

Isotope pattern

100%504.16920%505.1735.3%506.174507.177508.179

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
-7.57 Crippen (Wildman and Crippen 1999)
log S (water solubility)
2.33 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
4.99 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 504.44
  • log P ≤ 5 (Crippen): -7.57
  • H-bond donors ≤ 5: 11
  • H-bond acceptors ≤ 10: 16

Breaks 3 of the 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: J&H Chemical Co.,ltd, RR Scientific.

Always read the supplier’s safety data sheet before working with it.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  2. ·Literature on PubChem

Data last updated 2026-10-14.