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

Details

Stereochemistry EPIMERIC
Molecular Formula C17H31BrO2
Molecular Weight 347.331
Optical Activity UNSPECIFIED
Defined Stereocenters 3 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl 3-(bromomethyl)hexanoate

SMILES

CCCC(CBr)CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C

InChI

InChIKey=FSJAYGCRNYMAFN-HEWHGDCOSA-N
InChI=1S/C17H31BrO2/c1-5-6-14(11-18)10-17(19)20-16-9-13(4)7-8-15(16)12(2)3/h12-16H,5-11H2,1-4H3/t13-,14?,15+,16-/m1/s1

HIDE SMILES / InChI

Molecular Formula C17H31BrO2
Molecular Weight 347.331
Charge 0
Count
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 3 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 19:44:26 GMT 2025
Edited
by admin
on Wed Apr 02 19:44:26 GMT 2025
Record UNII
245VF2C2GH
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl 3-(bromomethyl)hexanoate
Preferred Name English
Code System Code Type Description
CAS
2650518-18-4
Created by admin on Wed Apr 02 19:44:26 GMT 2025 , Edited by admin on Wed Apr 02 19:44:26 GMT 2025
PRIMARY
PUBCHEM
170657865
Created by admin on Wed Apr 02 19:44:26 GMT 2025 , Edited by admin on Wed Apr 02 19:44:26 GMT 2025
PRIMARY
FDA UNII
245VF2C2GH
Created by admin on Wed Apr 02 19:44:26 GMT 2025 , Edited by admin on Wed Apr 02 19:44:26 GMT 2025
PRIMARY