CAS 25486-55-9

Chemistry

Chemistry

Also known as: Vitamin k1 2,3-epoxide, Vitamin k1 oxide, 25486-55-9, (2,3-epoxyphytyl)menaquinone, Phylloquinone 2,3-epoxide, Vitamin k1, epoxide

Molecular Formula

C₃₁H₄₆O₃

Molecular Weight

466.7 g/mol

InChI Key

KUTXFBIHPWIDJQ-UHFFFAOYSA-N

vitamin K epoxide is a natural product found in Apis cerana with data available.

1 2D Structure

CAS 25486-55-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7a-methyl-1a-(3,7,11,15-tetramethylhexadec-2-enyl)naphtho[2,3-b]oxirene-2,7-dione

2.1.2 InChI

InChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3

2.1.3 InChI Key

KUTXFBIHPWIDJQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)CCCC(C)CCCC(C)CCCC(=CCC12C(=O)C3=CC=CC=C3C(=O)C1(O2)C)C

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Phylloquinone Epoxide

2. Phylloquinone Oxide

3. Vitamin K(1) Oxide

4. Vitamin K1 2,3-epoxide

5. Vitamin K1 Epoxide

6. Vitamin K1 Oxide

2.2.2 Depositor-Supplied Synonyms

1. Vitamin K1 2,3-epoxide

2. Vitamin K1 Oxide

3. 25486-55-9

4. (2,3-epoxyphytyl)menaquinone

5. Phylloquinone 2,3-epoxide

6. Vitamin K1, Epoxide

7. Vitamin K 2,3-epoxide

8. Phylloquinone-2,3-epoxide

9. Unii-qk3w0kb88k

10. Einecs 247-022-9

11. Phylloquinone, Epoxide

12. Qk3w0kb88k

13. Chebi:28371

14. Dtxsid30865225

15. 1,4-naphthoquinone, 2,3-epoxy-2,3-dihydro-2-methyl-3-phytyl-2,3-epoxyphylloquinone

16. 1a,7a-dihydro-1a-methyl-7a-(3,7,11,15-tetramethyl-2-hexadecenyl)-naphth[2,3-b]oxirene-2,7-dione

17. Naphth[2,3-b]oxirene-2,7-dione, 1a,7a-dihydro-1a-methyl-7a-(3,7,11,15-tetramethyl-2-hexadecenyl)-phylloquinone Oxide

18. Akos030242183

19. Ft-0675842

20. Q27103659

21. 1a,7a-dihydro-1a-methyl-7a-(3,7,11,15-tetramethyl-2-hexadecenyl)naphth(2,3-b) Oxirene-2,7-dione

22. 1a-methyl-7a-(-3,7,11,15-tetramethylhexadec-2-en-1-yl)-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione

23. 1a-methyl-7a-(3,7,11,15-tetramethylhexadec-2-en-1-yl)-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione

24. 1a-methyl-7a-(3,7,11,15-tetramethylhexadec-2-en-1-yl)-1ah,2h,7h,7ah-naphtho[2,3-b]oxirene-2,7-dione

2.3 Create Date

2005-03-28

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₄₆O₃
Molecular Weight	466.7 g/mol
XLogP3	10.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	14
Exact Mass	466.34469533 g/mol
Monoisotopic Mass	466.34469533 g/mol
Topological Polar Surface Area	46.7 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	737
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	1

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