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Oxycodone

Athanor · official

C18H21NO4 · 315.4 g/mol

IUPAC name: (4R,4aR,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

Also called OxyContin, Percocet, opioid

DrugsNatural products
Open in Athanor
The structure of Oxycodone
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
(4R,4aR,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Synonyms
OxyContin, Percocet, opioid
Molecular formula
C18H21NO4
Empirical formula
C18H21NO4
Molecular weight
315.4 g/mol
Exact mass
315.14706
CAS number
76-42-6
PubChem CID
124301666
Canonical SMILES
CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O
Isomeric SMILES
CN1CC[C@]23[C@@H]4C(=O)CC[C@@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O
InChI
InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18+/m1/s1
InChIKey
BRUQQQPBMZOVGD-QCSYZSNVSA-N
Molfile

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

Calculated

Heavy atoms
23
Rings
5
Aromatic rings
1
Fraction sp³ carbons (Fsp3)
0.61
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
1
TPSA (Ų)
59
Formal charge
0
XLogP3
1.2 PubChem
Complexity
553 PubChem
Stereocenters
4 definedCIP: C8: R · C13: S · C14: R · C22: 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

  • C68.55%
  • H6.71%
  • N4.44%
  • O20.29%

Isotope pattern

100%315.14720%316.1502.8%317.153318.156

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
1.05 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-2.58 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
4.98 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 315.37
  • log P ≤ 5 (Crippen): 1.05
  • H-bond donors ≤ 5: 1
  • H-bond acceptors ≤ 10: 5

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.

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.