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Squalene-2,3-epoxide

Athanor · official

C30H50O · 426.7 g/mol

IUPAC name: (3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane

Also called oxidosqualene, sterol biosynthesis

Lipids
Open in Athanor
The structure of Squalene-2,3-epoxide
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
(3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane
Synonyms
oxidosqualene, sterol biosynthesis, (S)-2,3-Epoxysqualene
+ 32 more

Squalene 2,3-epoxide, Squalene 2,3-oxide, 2,3-epoxisqualene, (S)-Squalene-2,3-epoxide, (3S)-2,3-Epoxy-2,3-dihydrosqualene, CHEBI:15441, (3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane, (3S)-2,2-dimethyl-3-((3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl)oxirane, (3S)-2,2-dimethyl-3-((7E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl)oxirane, (3S)-2,2-dimethyl-3-[(7E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane, RefChem:1051148, 3(S)-Oxidosqualene, 3S-squalene-2,3-epoxide, (3S)-2,2-Dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethyl-3,7,11,15,19-heneicosapentaen-1-yl]oxirane, (3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxirane, 2,3S-epoxy-2,6,10,15,19,23-hexamethyltetracosa-6E,10E,14E,18E,22-pentaene, (S)-2,2-Dimethyl-3-((3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl)oxirane, (S)-2,3-oxidosqualene, squalene epoxidase, starbld0002330, (3S)-2,3-epoxysqualene, SCHEMBL188732, GTPL6551, orb3179778, DTXSID801356894, (S)-2,3-dihydro-2,3-epoxysqualene, (S)-2,3-epoxy-2,3-dihydrosqualene, LMPR0106010010, (3S)-2,3-dihydro-2,3-epoxysqualene, C01054, (3S)-2,3-Oxidosqualene, >=97.5% (HPLC), Q27453274

Molecular formula
C30H50O
Empirical formula
C30H50O
Molecular weight
426.7 g/mol
Exact mass
426.38617
CAS number
7200-26-2
PubChem CID
5459811
Canonical SMILES
CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC1C(O1)(C)C)C)C)C
Isomeric SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CC[C@H]1C(O1)(C)C)/C)/C)C
InChI
InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+/t29-/m0/s1
InChIKey
QYIMSPSDBYKPPY-RSKUXYSASA-N
Molfile

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

Calculated

Heavy atoms
31
Rings
1
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.67
H-bond donors
0
H-bond acceptors
1
Rotatable bonds
15
TPSA (Ų)
12.5
Formal charge
0
XLogP3
10.3 PubChem
Complexity
677 PubChem
Stereocenters
1 definedCIP: C27: S
Double-bond geometry
C7=C9: E · C12=C14: E · C17=C18: E · C22=C23: E
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C84.44%
  • H11.81%
  • O3.75%

Isotope pattern

100%426.38633%427.3905.5%428.393429.396

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
9.82 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-7.68 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.7 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 426.73
  • log P ≤ 5 (Crippen): 9.82
  • H-bond donors ≤ 5: 0
  • H-bond acceptors ≤ 10: 1

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.

Safety data sheets on the supplier’s page: A2B Chem, BLD Pharm, CymitQuimica.

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.