(2R)-5-(2H3)methyl-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol

• ChemBase ID: 178688
• Molecular Formular: C28H48O2
• Molecular Mass: 416.67952
• Monoisotopic Mass: 416.36543078
• SMILES: c1(cc(c(c2c1O[C@@](CC2)(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)C)O)C
• Canonical SMILES: C[C@H](CCC[C@@H](CCCC(C)C)C)CCC[C@]1(C)CCc2c(O1)c(C)cc(c2C)O
• 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)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1
• InChIKey: WGVKWNUPNGFDFJ-DQCZWYHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-5-(^2H₃)methyl-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol
• IUPAC Traditional name: (2R)-5-(^2H₃)methyl-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-1-benzopyran-6-ol
• Synonyms: (+)- 2,5,8-Trimethyl-2-(4,8,12-trimethyltridecyl)-6-chromanol-d3; (R,R,R)-β-Tocopherol-d3; D-β-Tocopherol-d3; β-D-Tocopherol-d3; β-Tocopherol-d3; (2R)-3,4-Dihydro-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol-d3

Database IDs

• PubChem SID: 164234598
• PubChem CID: 71752598

CALCULATED PROPERTIES

• Acid pKa: 10.472683
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 9.994291
• LogD (pH = 7.4): 9.993931
• Log P: 9.994296
• Molar Refractivity: 130.3329 cm^3
• Polarizability: 51.295883 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - T526132

Labelled β-Tocopherol. One of the naturally occurring forms of Vitamin E. Is biologically less active than α-Tocopherol.

REFERENCES

• Bianchi, G., et al.: Eur. J. Lipid Sci. Technology, 105, 229 (2003)
• Sakouhi, F., et al.: Food Chem., 108, 833 (2003)