D-α-Tocopherolquinone

CAT: 0926-FT42588-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-FT42588-01Size:100 mg

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CAS Number

7559-04-8

MDL Number

MFCD00135657

Smiles

CC (C) CCC[C@@H] (C) CCC[C@@H] (C) CCC[C@@] (C) (O) CCC1=C (C) C (=O) C (=C (C) C1=O) C

Molecular Formula

C29H50O3

Molecular Weight

446.71 g/mol

Controlled

Chemical Information

Tocopherol quinone

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

CAS Number	7559-04-8
PubChem CID	2734086
IUPAC Name	2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
Molecular Formula	C29H50O3
Molecular Weight	446.7
XLogP	8.8
Topological Polar Surface Area	54.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	15
Heavy Atom Count	32
Formal Charge	0
Complexity	697

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

CAS: 7559-04-8

CID: 2734086

Formula: C29H50O3

MW: 446.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	446.7
XLogP3	8.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	15
Exact Mass	446.37599545
Monoisotopic Mass	446.37599545
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	697
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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D-α-Tocopherolquinone

Chemical Information

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