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Details

Stereochemistry ABSOLUTE
Molecular Formula C18H27NO3
Molecular Weight 305.4119
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of AURANTIOL, (S)-

SMILES

COC(=O)C1=C(C=CC=C1)\N=C\C[C@@H](C)CCCC(C)(C)O

InChI

InChIKey=BFBPISPWJZMWJN-ITRAFESCSA-N
InChI=1S/C18H27NO3/c1-14(8-7-12-18(2,3)21)11-13-19-16-10-6-5-9-15(16)17(20)22-4/h5-6,9-10,13-14,21H,7-8,11-12H2,1-4H3/b19-13+/t14-/m0/s1

HIDE SMILES / InChI

Molecular Formula C18H27NO3
Molecular Weight 305.4119
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 02:07:33 GMT 2023
Edited
by admin
on Sat Dec 16 02:07:33 GMT 2023
Record UNII
AB679B36WN
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
AURANTIOL, (S)-
Common Name English
BENZOIC ACID, 2-((7-HYDROXY-3,7-DIMETHYLOCTYLIDENE)AMINO)-, METHYL ESTER, (S)-
Systematic Name English
Code System Code Type Description
FDA UNII
AB679B36WN
Created by admin on Sat Dec 16 02:07:33 GMT 2023 , Edited by admin on Sat Dec 16 02:07:33 GMT 2023
PRIMARY
CAS
114502-66-8
Created by admin on Sat Dec 16 02:07:33 GMT 2023 , Edited by admin on Sat Dec 16 02:07:33 GMT 2023
PRIMARY
PUBCHEM
16070751
Created by admin on Sat Dec 16 02:07:33 GMT 2023 , Edited by admin on Sat Dec 16 02:07:33 GMT 2023
PRIMARY
Related Record Type Details
RACEMATE -> ENANTIOMER