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D-Beta-Tocotrienol

CAT: 1299-RM-T031460-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-T031460-02Size:25 mg
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CAS Number
490-23-3
Synonyms
β-Tocotrienol; D-β-Tocotrienol; (R) -β-Tocotrienol; [R- (E, E) ]-3,4-Dihydro-2,5,8-trimethyl-2- (4,8,12-trimethyl-3,7,11-tridecatrienyl) -2H-1-benzopyran-6-ol
Molecular Formula
C28H42O2
Molecular Weight
410.63
Target Alternative Name
Tocotrienol
Product Name Synonym
β-Tocotrienol; D-β-Tocotrienol; (R) -β-Tocotrienol; [R- (E, E) ]-3,4-Dihydro-2,5,8-trimethyl-2- (4,8,12-trimethyl-3,7,11-tridecatrienyl) -2H-1-benzopyran-6-ol

Chemical Information

beta-Tocotrienol

Beta-tocotrienol is a tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2, 5 and 8 and a farnesyl chain at position 2. It has been isolated from various cultivars of wheat. It has a role as an antineoplastic agent, an apoptosis inducer and a plant metabolite. It is a vitamin E and a tocotrienol.

CAS Number490-23-3
PubChem CID5282348
IUPAC Name(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
Molecular FormulaC28H42O2
Molecular Weight410.6
XLogP8.9
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Heavy Atom Count30
Formal Charge0
Complexity625
SMILES
CC1=CC(=C(C2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C)O
InChI
InChI=1S/C28H42O2/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/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1
InChIKey
FGYKUFVNYVMTAM-WAZJVIJMSA-N
Chemical Structure
2D Structure
2D structure of beta-Tocotrienol
CAS: 490-23-3
CID: 5282348
Formula: C28H42O2
MW: 410.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight410.6
XLogP38.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Exact Mass410.318480578
Monoisotopic Mass410.318480578
Topological Polar Surface Area29.5 Ų
Heavy Atom Count30
Formal Charge0
Complexity625
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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