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gamma-Tocopherol

Athanor · official

C28H48O2 · 416.7 g/mol

IUPAC name: (2R)-2,5,7-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol

Also called vitamin E, tocopherol

Vitamins
Open in Athanor
The structure of gamma-Tocopherol
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
(2R)-2,5,7-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
Synonyms
vitamin E, tocopherol, Tocol, 5,7-dimethyl
+ 2 more

SCHEMBL28390427, WZVWUSABZGIQJZ-DQCZWYHMSA-N

Molecular formula
C28H48O2
Empirical formula
C14H24O
Molecular weight
416.7 g/mol
Exact mass
416.36543
CAS number
54-28-4
PubChem CID
12444426
Canonical SMILES
CC1=CC2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C
Isomeric SMILES
CC1=CC2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C
InChI
InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)27(29)23(5)19-26(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1
InChIKey
WZVWUSABZGIQJZ-DQCZWYHMSA-N
Molfile

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

Calculated

Heavy atoms
30
Rings
2
Aromatic rings
1
Fraction sp³ carbons (Fsp3)
0.79
H-bond donors
1
H-bond acceptors
2
Rotatable bonds
12
TPSA (Ų)
29.5
Formal charge
0
XLogP3
10.3 PubChem
Complexity
475 PubChem
Stereocenters
3 definedCIP: C7: R · C12: R · C17: 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

  • C80.71%
  • H11.61%
  • O7.68%

Isotope pattern

100%416.36531%417.3695.0%418.372419.375

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
8.53 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-7.15 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.8 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 416.69
  • log P ≤ 5 (Crippen): 8.53
  • H-bond donors ≤ 5: 1
  • H-bond acceptors ≤ 10: 2

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

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

Data last updated 2026-10-14.