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

• ChemBase ID: 289955
• Molecular Formular: C18H16O9
• Molecular Mass: 376.31424
• Monoisotopic Mass: 376.07943209
• SMILES: O=C(O)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)O.O
• Canonical SMILES: OC(=O)[C@H]([C@@H](C(=O)O)OC(=O)c1ccccc1)OC(=O)c1ccccc1.O
• InChI: InChI=1S/C18H14O8.H2O/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);1H2/t13-,14-;/m0./s1
• InChIKey: DXDIHODZARUBLA-IODNYQNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2,3-bis(benzoyloxy)butanedioic acid hydrate
• IUPAC Traditional name: (2S,3S)-2,3-bis(benzoyloxy)butanedioic acid hydrate
• Synonyms: (2S,3S)-2,3-Bis(benzoyloxy)succinic acid hydrate

Database IDs

• CAS Number: 80822-15-7
• MDL Number: MFCD00150722
• PubChem SID: 180675486
• PubChem CID: 11667949

CALCULATED PROPERTIES

• Acid pKa: 2.7658303
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.33519888
• LogD (pH = 7.4): -2.942197
• Log P: 3.1618
• Molar Refractivity: 85.8574 cm^3
• Polarizability: 33.62523 Å^3
• Polar Surface Area: 127.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%