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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

CAS 204254-96-6
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

BUILDING BLOCK

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