CAS 32634-68-7|(2S,3S)-2,3-bis(4-methylbenzoyloxy)butanedioic acid|(2S,3S)-2,3-bis(4-methylbenzoyloxy)butanedioic acid|Di-p-toluoyl-D-tartaric acid monohydrate|L-DI-P-TOLULTARTARIC ACID|(+)-O,O′-二...

General Information

Structure

Molecular Formula

C₂₀H₁₈O₈

Molecular Mass

386.35212

Exact Mass

386.10016754

Charge

InChI

InChI=1S/C20H18O8/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/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15-,16-/m0/s1

InChIKey

CMIBUZBMZCBCAT-HOTGVXAUSA-N

Canonic Smiles

OC(=O)[C@H]([C@@H](C(=O)O)OC(=O)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C

Isomeric Smiles

C(=O)([C@@H](OC(=O)c1ccc(cc1)C)[C@H](OC(=O)c1ccc(cc1)C)C(=O)O)O

Calculated Properties

JChem

Acid pKa

2.8210018

H Acceptors

H Donor

LogD (pH = 5.5)

0.7829022

LogD (pH = 7.4)

-1.8656341

Log P

4.1886425

Molar Refractivity

95.9398

Polarizability

37.12853

Polar Surface Area

127.2

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

(2S,3S)-2,3-bis(4-methylbenzoyloxy)butanedioic acid

IUPAC name

(2S,3S)-2,3-bis(4-methylbenzoyloxy)butanedioic acid

Synonyms

Di-p-toluoyl-D-tartaric acid monohydrateL-DI-P-TOLULTARTARIC ACID(+)-O,O′-二对甲苯酰基-D-酒石酸Di-p-toluoyl-D-tartaric acid二对甲苯酰基-D-酒石酸(+)-O,O′-Di-p-toluoyl-D-tartaric acid(2S,3S)-(+)-2,3-Bis[(4-methylbenzoyl)oxy]butane-1,4-dioic acid(+)-O,O'-Di-p-toluoyl-D-tartaric acid(2S,3S)-(+)-2,3-Bis[(4-methylbenzoyl)oxy]succinic acidDi-p-toluoyl-D-tartaric acid(2S,3S)-2,3-Bis((4-methylbenzoyl)oxy)succinic acid

Names and Identifiers

Registration numbers

PubChem SID

1620275402486743724858275

CAS Number

32634-68-7

MDL Number

MFCD00149567MFCD00008552

PubChem CID

263211

Beilstein Number

3225584