[(2R,3S)-5-chloro-3-(4-chlorobenzoyloxy)oxolan-2-yl]methyl 4-chlorobenzoate

• ChemBase ID: 294555
• Molecular Formular: C19H15Cl3O5
• Molecular Mass: 429.6784
• Monoisotopic Mass: 427.99850662
• SMILES: O=C(O[C@@H]1[C@@H](COC(=O)c2ccc(Cl)cc2)OC(Cl)C1)c1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)C(=O)OC[C@H]1OC(C[C@@H]1OC(=O)c1ccc(cc1)Cl)Cl
• InChI: InChI=1S/C19H15Cl3O5/c20-13-5-1-11(2-6-13)18(23)25-10-16-15(9-17(22)26-16)27-19(24)12-3-7-14(21)8-4-12/h1-8,15-17H,9-10H2/t15-,16+,17?/m0/s1
• InChIKey: QEHCZULNFYDPPL-RTKIROINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S)-5-chloro-3-(4-chlorobenzoyloxy)oxolan-2-yl]methyl 4-chlorobenzoate
• IUPAC Traditional name: [(2R,3S)-5-chloro-3-(4-chlorobenzoyloxy)oxolan-2-yl]methyl 4-chlorobenzoate
• Synonyms: (2R,3S)-5-Chloro-2-(((4-chlorobenzoyl)oxy)methyl)tetrahydrofuran-3-yl 4-chlorobenzoate

Database IDs

• CAS Number: 3601-90-9
• MDL Number: MFCD00672145
• PubChem SID: 180680086
• PubChem CID: 9845542

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.990881
• LogD (pH = 7.4): 5.990881
• Log P: 5.990881
• Molar Refractivity: 101.2414 cm^3
• Polarizability: 39.986343 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%