4H-Pyran

Athanor · official

C₅H₆O · 82.1 g/mol

Also called gamma-pyran, oxine

Rings

Open in Athanor

Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name: 4H-pyran
Synonyms: gamma-pyran, oxine, CHEBI:35593
+ 11 more
DTXSID10183095, RefChem:100694, DTXCID20105586, SCHEMBL234481, SCHEMBL235814, SCHEMBL235815, SCHEMBL236440, SCHEMBL460530, SCHEMBL3574718, AR-1G1676, Q27116524
Molecular formula: C₅H₆O
Empirical formula: C₅H₆O
Molecular weight: 82.1 g/mol
Exact mass: 82.04186
CAS number: 110-87-2
PubChem CID: 136135
Canonical SMILES: C1C=COC=C1
Isomeric SMILES: C1C=COC=C1
InChI: InChI=1S/C5H6O/c1-2-4-6-5-3-1/h2-5H,1H2
InChIKey: MRUWJENAYHTDQG-UHFFFAOYSA-N
Molfile

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

Calculated

Heavy atoms: 6
Rings: 1
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 0.2
H-bond donors: 0
H-bond acceptors: 1
Rotatable bonds: 0
TPSA (Å²): 9.2
Formal charge: 0
XLogP3: 1.2 PubChem
Complexity: 71 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: C2v of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C73.15%
H7.37%
O19.49%

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: 1.43 Crippen (Wildman and Crippen 1999)
log S (water solubility): -1.25 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 4.32 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 82.1
log P ≤ 5 (Crippen): 1.43
H-bond donors ≤ 5: 0
H-bond acceptors ≤ 10: 1

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: CATO Research Chemicals Inc., RR Scientific, J&H Chemical Co.,ltd.

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]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.