D-Sedoheptulose

Athanor · official

C₇H₁₄O₇ · 210.18 g/mol

IUPAC name: (3S,4R,5S,6S)-1,3,4,5,6,7-hexahydroxyheptan-2-one

Also called sedoheptulose, pentose phosphate pathway

Carbohydrates Metabolites

Open in Athanor

Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name: (3S,4R,5S,6S)-1,3,4,5,6,7-hexahydroxyheptan-2-one
Synonyms: sedoheptulose, pentose phosphate pathway, L-GLUCO-HEPTULOSE
+ 1 more
SCHEMBL9233608
Molecular formula: C₇H₁₄O₇
Empirical formula: CH₂O
Molecular weight: 210.18 g/mol
Exact mass: 210.07395
CAS number: 3019-74-7
PubChem CID: 88431539
Canonical SMILES: C(C(C(C(C(C(=O)CO)O)O)O)O)O
Isomeric SMILES: C([C@@H]([C@@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)O
InChI: InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6+,7+/m0/s1
InChIKey: HSNZZMHEPUFJNZ-DOAVWBMOSA-N
Molfile

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

Calculated

Heavy atoms: 14
Rings: 0
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 0.86
H-bond donors: 6
H-bond acceptors: 7
Rotatable bonds: 6
TPSA (Å²): 138.4 computed here · PubChem 138
Formal charge: 0
XLogP3: -3.9 PubChem
Complexity: 183 PubChem
Stereocenters: 4 definedCIP: C3: S · C5: S · C7: R · 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

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: -4.02 Crippen (Wildman and Crippen 1999)
log S (water solubility): 1.78 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 3.85 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 210.18
log P ≤ 5 (Crippen): -4.02
H-bond donors ≤ 5: 6
H-bond acceptors ≤ 10: 7

Breaks 1 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.

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

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

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

Data last updated 2026-10-14.