Vatiquinone

Synopsis, Chemistry

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Also known as: 1213269-98-7, Epi-743, Alpha-tocotrienol quinone, Epi 743, Alpha tocotrienol quinone, .alpha.-tocotrienol quinone

Molecular Formula

C₂₉H₄₄O₃

Molecular Weight

440.7 g/mol

InChI Key

LNOVHERIIMJMDG-XZXLULOTSA-N

FDA UNII

6O85FK9I0X

Vatiquinone has been investigated for the treatment and prevention of Retinopathy, Rett Syndrome, Genetic Disease, Noise-induced Hearing Loss, and Methylmalonic Aciduria and Homocystinuria,Cblc Type.

1 2D Structure

Vatiquinone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2.1.2 InChI

InChI=1S/C29H44O3/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/h12,14,16,32H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1

2.1.3 InChI Key

LNOVHERIIMJMDG-XZXLULOTSA-N

2.1.4 Canonical SMILES

CC1=C(C(=O)C(=C(C1=O)C)CCC(C)(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C

2.1.5 Isomeric SMILES

CC1=C(C(=O)C(=C(C1=O)C)CC[C@@](C)(CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)C

2.2 Other Identifiers

2.2.1 UNII

6O85FK9I0X

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Alpha-tocotrienol Quinone

2. Epi-743

2.3.2 Depositor-Supplied Synonyms

1. 1213269-98-7

2. Epi-743

3. Alpha-tocotrienol Quinone

4. Epi 743

5. Alpha Tocotrienol Quinone

6. .alpha.-tocotrienol Quinone

7. 6o85fk9i0x

8. 2,5-cyclohexadiene-1,4-dione, 2-((3r,6e,10e)-3-hydroxy-3,7,11,15-tetramethyl-6,10,14-hexadecatrien-1-yl)-3,5,6-trimethyl-

9. 2-((r,6e,10e)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

10. Vatiquinone [usan]

11. Vatiquinone [usan:inn]

12. Unii-6o85fk9i0x

13. Vatiquinone [inn]

14. Vatiquinone [jan]

15. Vatiquinone (jan/usan)

16. Schembl503125

17. (r)-alpha-tocotrienol Quinone

18. Chembl1812161

19. Schembl14639355

20. Dtxsid90153231

21. Bcp21072

22. Ex-a5566

23. Db11917

24. 2-[(3r,6e,10e)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

25. Hy-16772

26. Cs-0012384

27. D10407

28. A937320

29. Q27265220

30. Epi 743;epi743; Vatiquinone; Alpha-tocotrienol Quinone

31. 2-((3r,6e,10e)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

32. 2-[(3r,6e,10e)-3-hydroxy-3,7,11,15-tetramethyl-6,10,14-hexadecatrien-1-yl]-3,5,6-trimethyl-2,5-cyclohexadiene-1,4-dion

2.4 Create Date

2010-07-06

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₄₄O₃
Molecular Weight	440.7 g/mol
XLogP3	7.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	12
Exact Mass	440.32904526 g/mol
Monoisotopic Mass	440.32904526 g/mol
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	857
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1