CAS 204254-96-6

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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

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 Formula	C₁₄H₂₂O₄
Molecular Weight	254.32 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	254.15180918 g/mol
Monoisotopic Mass	254.15180918 g/mol
Topological Polar Surface Area	48.1 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	333
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