CAS 17026-42-5|(2S,3S)-2,3-bis(benzoyloxy)butanedioic acid|(2S,3S)-2,3-bis(benzoyloxy)butanedioic acid|(+)-Dibenzoyl-D-tartaric acid|DIBENZOYL-D-TARTARIC ACID|D-Tartaric acid 2,3-dibenzoate|D-(+)-二...

General Information

Structure

Molecular Formula

C₁₈H₁₄O₈

Molecular Mass

358.29896

Exact Mass

358.06886741

Charge

InChI

InChI=1S/C18H14O8/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h1-10,13-14H,(H,19,20)(H,21,22)/t13-,14-/m0/s1

InChIKey

YONLFQNRGZXBBF-KBPBESRZSA-N

Canonic Smiles

OC(=O)[C@H]([C@@H](C(=O)O)OC(=O)c1ccccc1)OC(=O)c1ccccc1

Isomeric Smiles

C(=O)([C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)O)O

Calculated Properties

JChem

Acid pKa

2.7658303

H Acceptors

H Donor

LogD (pH = 5.5)

-0.33519888

LogD (pH = 7.4)

-2.942197

Log P

3.1618

Molar Refractivity

85.8574

Polarizability

33.62523

Polar Surface Area

127.2

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

(+)-Dibenzoyl-D-tartaric acidDIBENZOYL-D-TARTARIC ACIDD-(+)-二苯甲酰酒石酸D-Tartaric acid 2,3-dibenzoate(+)-O,O′-Dibenzoyl-D-tartaric acid(+)-2,3-Dibenzoyl-D-tartaric acid二苯甲酰基-D-酒石酸(+)-O,O′-二苯甲酰-D-酒石酸NSC 97424(2S,3S)-2,3-Bis(benzoyloxy)succinic Acid(+)-Di-O-benzoyl-D-tartaric Acid(+)-O,O'-Dibenzoyl-(2S,3S)-tartaric Acid(2S,3S)-2,3-Bis(benzoyloxy)butanedioic AcidDi-O-benzoyl D-Tartaric Acid(+)-Dibenzoyl-D-tartaric acid, anhydrous(+)-二苯甲酰基-D-酒石酸,无水

IUPAC Traditional name

(2S,3S)-2,3-bis(benzoyloxy)butanedioic acid

IUPAC name

(2S,3S)-2,3-bis(benzoyloxy)butanedioic acid

Names and Identifiers

Registration numbers

CAS Number

17026-42-5

PubChem CID

1550213

PubChem SID

1620355452484974824860082