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Details

Stereochemistry RACEMIC
Molecular Formula C20H26O7
Molecular Weight 378.4162
Optical Activity ( + / - )
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of THREO-1-(4-HYDROXY-3-METHOXYPHENYL)-2-(4-(3-HYDROXYPROPYL)-2-METHOXYPHENOXY)-1,3-PROPANEDIOL

SMILES

COC1=CC(=CC=C1O)[C@@H](O)[C@@H](CO)OC2=CC=C(CCCO)C=C2OC

InChI

InChIKey=DBIKJXXBCAHHMC-WOJBJXKFSA-N
InChI=1S/C20H26O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h5-8,10-11,19-24H,3-4,9,12H2,1-2H3/t19-,20-/m1/s1

HIDE SMILES / InChI

Molecular Formula C20H26O7
Molecular Weight 378.4162
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 10:00:08 UTC 2023
Edited
by admin
on Sat Dec 16 10:00:08 UTC 2023
Record UNII
3X9Q9XA8J6
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
THREO-1-(4-HYDROXY-3-METHOXYPHENYL)-2-(4-(3-HYDROXYPROPYL)-2-METHOXYPHENOXY)-1,3-PROPANEDIOL
Common Name English
1,3-PROPANEDIOL, 1-(4-HYDROXY-3-METHOXYPHENYL)-2-(4-(3-HYDROXYPROPYL)-2-METHOXYPHENOXY)-, (R*,R*)-
Systematic Name English
1,3-PROPANEDIOL, 1-(4-HYDROXY-3-METHOXYPHENYL)-2-(4-(3-HYDROXYPROPYL)-2-METHOXYPHENOXY)-, (1R,2R)-REL-
Systematic Name English
THREO-GUAIACYLGLYCEROL-.BETA.-O-4'-DIHYDROCONIFERYL ALCOHOL
Common Name English
Code System Code Type Description
FDA UNII
3X9Q9XA8J6
Created by admin on Sat Dec 16 10:00:08 UTC 2023 , Edited by admin on Sat Dec 16 10:00:08 UTC 2023
PRIMARY
PUBCHEM
13893598
Created by admin on Sat Dec 16 10:00:08 UTC 2023 , Edited by admin on Sat Dec 16 10:00:08 UTC 2023
PRIMARY
CAS
135820-78-9
Created by admin on Sat Dec 16 10:00:08 UTC 2023 , Edited by admin on Sat Dec 16 10:00:08 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> CONSTITUENT ALWAYS PRESENT
1,1-Diphenyl-2-picrylhydrazyl radical scavenging assay(DPPH) IC50 expressed as ug/mL = >40, In vitro hydroxyl radical scavenging assay(Hydroxy Radical) IC50 expressed as ug/mL = 3.5+/-0.23.