1-(2-hydroxyethyl) 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl butanedioate

• ChemBase ID: 129937
• Molecular Formular: C35H58O6
• Molecular Mass: 574.83142
• Monoisotopic Mass: 574.42333958
• SMILES: O=C(OCCO)CCC(=O)Oc1c(c(c2OC(CCc2c1C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C
• Canonical SMILES: OCCOC(=O)CCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(O2)(C)CCCC(CCCC(CCCC(C)C)C)C
• InChI: InChI=1S/C35H58O6/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-20-35(8)21-19-30-29(7)33(27(5)28(6)34(30)41-35)40-32(38)18-17-31(37)39-23-22-36/h24-26,36H,9-23H2,1-8H3
• InChIKey: AOBORMOPSGHCAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl) 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl butanedioate
• IUPAC Traditional name: vitamin E-tpgs
• Synonyms: [2R-[2R*(4R*,8R*)]]-α-[4-[[3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl]oxy]-1,4-dioxobutyl]-ω-hydroxypoly(oxy-1,2-ethanediyl); D 1T; D-α-Tocopherol Polyethylene Glycol 1000 Succinate; Vitamin E Polyethylene Glycol Succinate; Mono[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-6-chromanyl] Succinate Polyoxyethylene Ether; TPGS; Tocophersolan; Vitamin E-TPGS; Tocofersolan; Vitamin E PEG succinate; α-Tocopherol polyethylene glycol succinate; Liqui-E; Tocofersolan

Database IDs

• CAS Number: 9002-96-4
• PubChem SID: 162224223
• PubChem CID: 9938056; 71406
• ATC CODE: A11HA08
• Chemspider ID: 64498
• Unique Ingredient Identifier: O03S90U1F2
• Wikipedia Title: Tocofersolan

CALCULATED PROPERTIES

• Acid pKa: 15.096552
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 9.699199
• LogD (pH = 7.4): 9.699199
• Log P: 9.699199
• Molar Refractivity: 166.4803 cm^3
• Polarizability: 65.50169 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - T526075

Tocofersolan is a polyethylene glycol derivative of α-Tocopherol (T526125). Tocofersolan is a synthetic water-soluble vitamin E unlike its natural counterpart which are fat soluble. Tocofersolan is used in pediatrics in the treatment vitamin E-deficient c

REFERENCES

• Socha, P. et al.: J. Pediatric Gastroenterol. Nutr., 24, 189 (1997)
• Chang, T. et al.: Clin. Pharmacol. Therap., 59, 297 (1997)
• Wu, S.H.W. et al.: Pharmac. Technol., 23, 52 (1997)