{[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}phosphonic acid sodium

• ChemBase ID: 133586
• Molecular Formular: C29H51NaO5P
• Molecular Mass: 533.675771
• Monoisotopic Mass: 533.33718064
• SMILES: Cc1c(c(c(c2c1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OP(=O)(O)O)C.[Na]
• Canonical SMILES: CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OP(=O)(O)O)C)CCCC(CCCC(C)C)C.[Na]
• InChI: InChI=1S/C29H51O5P.Na/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(34-35(30,31)32)23(5)24(6)28(26)33-29;/h20-22H,9-19H2,1-8H3,(H2,30,31,32)
• InChIKey: SWMIIJBSMWESFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}phosphonic acid sodium
• IUPAC Traditional name: [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-yl]oxyphosphonic acid sodium
• Synonyms: (±)-α-Tocopherol phosphate disodium salt; (±)-α-生育酚磷酸酯 二钠盐

Database IDs

• CAS Number: 60934-46-5
• MDL Number: MFCD00079579
• PubChem SID: 162227863; 24900007
• PubChem CID: 9936934

CALCULATED PROPERTIES

• Acid pKa: 1.795164
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 7.473353
• LogD (pH = 7.4): 6.7438526
• Log P: 9.853852
• Molar Refractivity: 146.247 cm^3
• Polarizability: 57.14543 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - T2020

Biochem/physiol Actions
Tocopherols (TCP) (vitamin E) are a series (α, β, γ and δ) of chiral organic molecules that vary in their degree of methylation of the phenol moiety of the chromanol ring. Tocopherols are lipid soluble anti-oxidants that protect cell membranes from oxidative damage. α-Tocopherol is the form of tocopherol preferentially absorbed by homo sapiens. α-Tocopherol phosphate (TocP) is used along the α-tocopherol acetate, α-tocopherol-nicotinate, α-tocopherol succinate and other esterified forms as a vitamin E supplement with similar but differential activities.