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CAS 204254-96-6 manufacturers and suppliers on PharmaCompass

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CAS 204254-96-6
Also known as: 204254-96-6, (1s,5r,6s)-ethyl 5-(pentan-3-yl-oxy)-7-oxa-bicyclo[4.1.0]hept-3-ene-3-carboxylate, Ethyl (3r,4s,5s)-4,5-epoxy-3-(1-ethylpropoxy)cyclohex-1-ene-1-carboxylate, Ethyl (1s,5r,6s)-5-(1-ethylpropoxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate, Ethyl (1s,5r,6s)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate, (1s,5r,6s)-ethyl 5-(pentan-3-yloxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
Molecular Formula
C14H22O4
Molecular Weight
254.32  g/mol
InChI Key
XZXCGRFGEVXWIT-FRRDWIJNSA-N

1 2D Structure

CAS 204254-96-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
ethyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
2.1.2 InChI
InChI=1S/C14H22O4/c1-4-10(5-2)17-11-7-9(14(15)16-6-3)8-12-13(11)18-12/h7,10-13H,4-6,8H2,1-3H3/t11-,12+,13-/m1/s1
2.1.3 InChI Key
XZXCGRFGEVXWIT-FRRDWIJNSA-N
2.1.4 Canonical SMILES
CCC(CC)OC1C=C(CC2C1O2)C(=O)OCC
2.1.5 Isomeric SMILES
CCC(CC)O[C@@H]1C=C(C[C@H]2[C@@H]1O2)C(=O)OCC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 204254-96-6

2. (1s,5r,6s)-ethyl 5-(pentan-3-yl-oxy)-7-oxa-bicyclo[4.1.0]hept-3-ene-3-carboxylate

3. Ethyl (3r,4s,5s)-4,5-epoxy-3-(1-ethylpropoxy)cyclohex-1-ene-1-carboxylate

4. Ethyl (1s,5r,6s)-5-(1-ethylpropoxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate

5. Ethyl (1s,5r,6s)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate

6. (1s,5r,6s)-ethyl 5-(pentan-3-yloxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate

7. Ethyl (1s,5r,6s)-5-(1-ethylpropoxy)-7-oxabicyclo(4.1.0)hept-3-ene-3-carboxylate

8. Ec 429-020-1

9. Ethyl(3r,4s,5s)-4,5-epoxy-3-(1-ethyl-propoxy)-cyclohex-1-ene-1-carboxylate

10. Dfo-5

11. Amy334

12. Schembl5182791

13. Ethyl(3r,4s,5s)4,5-epoxy-3-(1-ethylpropoxy)cyclohex-1-ene-1-carboxylate

14. Dtxsid50942603

15. Act03233

16. Bcp11027

17. Ac-417

18. Mfcd08063944

19. Zinc21999747

20. Akos015895233

21. Cs-0091283

22. H10974

23. 254e966

24. (1s,5r,6s)-ethyl 5-(pentan-3-yl-oxy)-7-oxa-bicyclo[4.1.0]hept-3ene-3-carboxylate

25. Ethyl (1s,5r,6s)-5-(pentan-3-yloxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate

26. Ethyl(1s,5r,6s)-5-(pentan-3-yl-oxy)-7-oxa-bicyclo[4.1.0]hept-3-ene-3-carboxylate

27. (1alpha,6alpha)-5beta-(1-ethylpropoxy)-7-oxabicyclo[4.1.0]hepta-3-ene-3-carboxylic Acid Ethyl Ester

28. (1s,5r,6s)-5-(1-ethyl-propoxy)-7-oxa-bicyclo[4.1.0]hept-3-ene-3-carboxylic Acid Ethyl Ester

29. 7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic Acid, 5-(1-ethylpropoxy)-, Ethyl Ester, (1s,5r,6s)-

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 254.32 g/mol
Molecular Formula C14H22O4
XLogP32.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass254.15180918 g/mol
Monoisotopic Mass254.15180918 g/mol
Topological Polar Surface Area48.1 Ų
Heavy Atom Count18
Formal Charge0
Complexity333
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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