1-(3.4-DIHYDROXYPHENYL)-4,4-DIMETHYL-5-HYDROXY-3-PENTANONE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C13H18O4
Molecular Weight	238.2796
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 1-(3.4-DIHYDROXYPHENYL)-4,4-DIMETHYL-5-HYDROXY-3-PENTANONE

Structure Search

SMILES

CC(C)(CO)C(=O)CCC1=CC(O)=C(O)C=C1

InChI

InChIKey=JJMIDXCHAJNVNC-UHFFFAOYSA-N

InChI=1S/C13H18O4/c1-13(2,8-14)12(17)6-4-9-3-5-10(15)11(16)7-9/h3,5,7,14-16H,4,6,8H2,1-2H3

HIDE SMILES / InChI

Molecular Formula	C13H18O4
Molecular Weight	238.2796
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 11:01:14 UTC 2023` Edited by `admin` on `Sat Dec 16 11:01:14 UTC 2023`
Record UNII	9UTM3JRO2L
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

1-(3.4-DIHYDROXYPHENYL)-4,4-DIMETHYL-5-HYDROXY-3-PENTANONE

Common Name

English

3-PENTANONE, 5-(3,4-DIHYDROXYPHENYL)-1-HYDROXY-2,2-DIMETHYL-

Systematic Name

English

STIRIPENTOL METABOLITE XII

Common Name

English

5-(3,4-DIHYDROXYPHENYL)-1-HYDROXY-2,2-DIMETHYLPENTAN-3-ONE

Systematic Name

English

3-PENTANONE, 1-(3,4-DIHYDROXYPHENYL)-4-(HYDROXYMETHYL)-4-METHYL-

Systematic Name

English

Code System Code Type Description

PUBCHEM

91936842

Created by admin on Sat Dec 16 11:01:14 UTC 2023 , Edited by admin on Sat Dec 16 11:01:14 UTC 2023

PRIMARY

FDA UNII

9UTM3JRO2L

Created by admin on Sat Dec 16 11:01:14 UTC 2023 , Edited by admin on Sat Dec 16 11:01:14 UTC 2023

PRIMARY

CAS

106174-98-5

Created by admin on Sat Dec 16 11:01:14 UTC 2023 , Edited by admin on Sat Dec 16 11:01:14 UTC 2023

PRIMARY

Related Record Type Details


					R02XOT8V8I

STIRIPENTOL

PARENT -> METABOLITE INACTIVE

Interaction Type:

IN-VIVO

Qualification:

URINE