(2S,3S)-4-(benzoyloxy)-2,3-dihydroxybutyl benzoate

• ChemBase ID: 293838
• Molecular Formular: C18H18O6
• Molecular Mass: 330.33192
• Monoisotopic Mass: 330.1103383
• SMILES: O[C@@H](COC(=O)c1ccccc1)[C@@H](O)COC(=O)c1ccccc1
• Canonical SMILES: O[C@H]([C@H](COC(=O)c1ccccc1)O)COC(=O)c1ccccc1
• InChI: InChI=1S/C18H18O6/c19-15(11-23-17(21)13-7-3-1-4-8-13)16(20)12-24-18(22)14-9-5-2-6-10-14/h1-10,15-16,19-20H,11-12H2/t15-,16-/m0/s1
• InChIKey: DJOUKNAKSJTIKP-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-4-(benzoyloxy)-2,3-dihydroxybutyl benzoate
• IUPAC Traditional name: (2S,3S)-4-(benzoyloxy)-2,3-dihydroxybutyl benzoate
• Synonyms: (2S,3S)-2,3-Dihydroxybutane-1,4-diyl dibenzoate

Database IDs

• CAS Number: 929558-08-7
• PubChem SID: 180679369
• PubChem CID: 1898870

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 2.5212507
• LogD (pH = 7.4): 2.5212498
• Log P: 2.5212507
• Molar Refractivity: 86.1226 cm^3
• Polarizability: 33.718433 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 13.032996
• H Acceptors: 4

PROPERTIES

Product Information

• Purity: 95+%