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

• ChemBase ID: 795785
• Molecular Formular: C21H21ClO5
• Molecular Mass: 388.84144
• Monoisotopic Mass: 388.10775145
• SMILES: c1(C(=O)O[C@@H]2[C@H](OC(C2)Cl)COC(=O)c2ccc(cc2)C)ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)OC[C@H]1OC(C[C@@H]1OC(=O)c1ccc(cc1)C)Cl
• InChI: InChI=1S/C21H21ClO5/c1-13-3-7-15(8-4-13)20(23)25-12-18-17(11-19(22)26-18)27-21(24)16-9-5-14(2)6-10-16/h3-10,17-19H,11-12H2,1-2H3/t17-,18+,19?/m0/s1
• InChIKey: FJHSYOMVMMNQJQ-PAMZHZACSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-5-chloro-2-[(4-methylbenzoyloxy)methyl]oxolan-3-yl 4-methylbenzoate
• IUPAC Traditional name: (2R,3S)-5-chloro-2-[(4-methylbenzoyloxy)methyl]oxolan-3-yl 4-methylbenzoate
• Synonyms: (2R,3S)-5-chloro-2-(((4-Methylbenzoyl)oxy)Methyl)tetrahydrofuran-3-yl 4-Methylbenzoate

Database IDs

• CAS Number: 3601-89-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.809634
• LogD (pH = 7.4): 5.809634
• Log P: 5.809634
• Molar Refractivity: 101.7142 cm^3
• Polarizability: 39.64123 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%