chempirical

Dl-α-tocopherol

C29H50O2CAS 2074-53-5430.72 g/mol

Open in Covalent MOL file
HOO
EtherPhenol

Properties

Molecular formula
C29H50O2
Molar mass
430.72 g/mol
Exact mass
430.3811 Da
logP
8.84Crippen estimate
Polar surface area
29.5 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
12
Stereocentres
S, S, Sin SMILES atom order

Identifiers

CAS number
2074-53-5
SMILES
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2
InChIKey
GVJHHUAWPYXKBD-BFRPKOEANA-N
InChI
InChI=1/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/s2

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Names and synonyms

6 names
  • 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, (2R)-rel-
  • 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, [2R*(4R*,8R*)]-
  • Rel-(2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol
  • NSC 82623
  • (±)-2R,4′R,8′R-α-Tocopherol
  • Riken E acetate 960

Work with Dl-α-tocopherol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dl-α-tocopherol acetate52225-20-467 % similar α-Tocopheryl acetate58-95-767 % similar [2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate7695-91-267 % similar γ-Tocopherol54-28-464 % similar Vitamin E succinate4345-03-363 % similar Tocofersolan9002-96-459 % similar Dl-α-tocopherol calcium succinate14638-18-757 % similar Tocopherol nicotinate16676-75-855 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Dl-α-tocopherol10191-41-0 α-Tocopherol59-02-9

Elsewhere

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