1,3-Benzenedimethanol, ? 1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-, (?1R)-, (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioate (1:1) (salt)

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C20H18O8.C13H21NO3
Molecular Weight	625.6629
Optical Activity	UNSPECIFIED
Defined Stereocenters	3 / 3
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 1,3-Benzenedimethanol, ? <sup>1</sup>-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-, (?<sup>1</sup>R)-, (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioate (1:1) (salt)

Structure Search

SMILES

CC(C)(C)NC[C@H](O)C1=CC=C(O)C(CO)=C1.CC2=CC=C(C=C2)C(=O)O[C@@H]([C@H](OC(=O)C3=CC=C(C)C=C3)C(O)=O)C(O)=O

InChI

InChIKey=HYTKXZCUJRBNOO-TUNBEDKRSA-N

InChI=1S/C20H18O8.C13H21NO3/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);4-6,12,14-17H,7-8H2,1-3H3/t15-,16-;12-/m00/s1

HIDE SMILES / InChI

Molecular Formula	C20H18O8
Molecular Weight	386.3521
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	C13H21NO3
Molecular Weight	239.3107
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 19:08:15 GMT 2025` Edited by `admin` on `Wed Apr 02 19:08:15 GMT 2025`
Record UNII	B6G79CH8R5
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

1,3-Benzenedimethanol, ? 1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-, (?1R)-, (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioate (1:1) (salt)

Systematic Name

English

Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2S,3S)-, compd. with (?1R)-?1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-1,3-benzenedimethanol (1:1)

Preferred Name

English

Code System Code Type Description

CAS

348135-24-0

Created by admin on Wed Apr 02 19:08:15 GMT 2025 , Edited by admin on Wed Apr 02 19:08:15 GMT 2025

PRIMARY

FDA UNII

B6G79CH8R5

Created by admin on Wed Apr 02 19:08:15 GMT 2025 , Edited by admin on Wed Apr 02 19:08:15 GMT 2025

PRIMARY