U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C14H22O4
Molecular Weight 254.3221
Optical Activity UNSPECIFIED
Defined Stereocenters 3 / 3
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Ethyl (1S,5R,6S)-5-(1-ethylpropoxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate

SMILES

[H][C@]12CC(=C[C@@H](OC(CC)CC)[C@@]1([H])O2)C(=O)OCC

InChI

InChIKey=XZXCGRFGEVXWIT-FRRDWIJNSA-N
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

HIDE SMILES / InChI

Molecular Formula C14H22O4
Molecular Weight 254.3221
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 3 / 3
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 19:22:42 GMT 2023
Edited
by admin
on Sat Dec 16 19:22:42 GMT 2023
Record UNII
6T6E34US7J
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Ethyl (1S,5R,6S)-5-(1-ethylpropoxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
Systematic Name English
7-Oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid, 5-(1-ethylpropoxy)-, ethyl ester, [1S-(1α,5β,6α)]-
Systematic Name English
7-Oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid, 5-(1-ethylpropoxy)-, ethyl ester, (1S,5R,6S)-
Systematic Name English
Code System Code Type Description
FDA UNII
6T6E34US7J
Created by admin on Sat Dec 16 19:22:42 GMT 2023 , Edited by admin on Sat Dec 16 19:22:42 GMT 2023
PRIMARY
CAS
204254-96-6
Created by admin on Sat Dec 16 19:22:42 GMT 2023 , Edited by admin on Sat Dec 16 19:22:42 GMT 2023
PRIMARY
EPA CompTox
DTXSID50942603
Created by admin on Sat Dec 16 19:22:42 GMT 2023 , Edited by admin on Sat Dec 16 19:22:42 GMT 2023
PRIMARY
PUBCHEM
10131259
Created by admin on Sat Dec 16 19:22:42 GMT 2023 , Edited by admin on Sat Dec 16 19:22:42 GMT 2023
PRIMARY