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Alpha-Tocopherolquinone

CAT: 0127-BUP11078-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP11078-03Size:50 mg
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CAS Number
7559-04-8
Synonyms
Metarene
Purity
=98%
Smiles
CC(C)CCCC(C)CCCC(C)CCCC(C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O

Chemical Information

Tocopherol quinone

alpha-tocopherylquinone has been reported in Pourthiaea arguta, Garcinia multiflora, and other organisms with data available.

CAS Number7559-04-8
PubChem CID2734086
IUPAC Name2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
Molecular FormulaC29H50O3
Molecular Weight446.7
XLogP8.8
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count15
Heavy Atom Count32
Formal Charge0
Complexity697
SMILES
CC1=C(C(=O)C(=C(C1=O)C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)C
InChI
InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
InChIKey
LTVDFSLWFKLJDQ-IEOSBIPESA-N
Chemical Structure
2D Structure
2D structure of Tocopherol quinone
CAS: 7559-04-8
CID: 2734086
Formula: C29H50O3
MW: 446.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight446.7
XLogP38.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count15
Exact Mass446.37599545
Monoisotopic Mass446.37599545
Topological Polar Surface Area54.4 Ų
Heavy Atom Count32
Formal Charge0
Complexity697
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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