ethyl (3R)-3-(acetyloxy)-3-[4-(benzyloxy)phenyl]propanoate

• ChemBase ID: 268135
• Molecular Formular: C20H22O5
• Molecular Mass: 342.38568
• Monoisotopic Mass: 342.1467238
• SMILES: C([C@@H](OC(=O)C)c1ccc(OCc2ccccc2)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C[C@H](c1ccc(cc1)OCc1ccccc1)OC(=O)C
• InChI: InChI=1S/C20H22O5/c1-3-23-20(22)13-19(25-15(2)21)17-9-11-18(12-10-17)24-14-16-7-5-4-6-8-16/h4-12,19H,3,13-14H2,1-2H3/t19-/m1/s1
• InChIKey: XXLMHBSEKREMAQ-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (3R)-3-(acetyloxy)-3-[4-(benzyloxy)phenyl]propanoate
• IUPAC Traditional name: ethyl (3R)-3-(acetyloxy)-3-[4-(benzyloxy)phenyl]propanoate
• Synonyms: ethyl (3R)-3-(acetyloxy)-3-[4-(benzyloxy)phenyl]propanoate

Database IDs

• MDL Number: MFCD16547729
• PubChem SID: 164324045
• PubChem CID: 47003229

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4912884
• LogD (pH = 7.4): 3.4912884
• Log P: 3.4912884
• Molar Refractivity: 93.0731 cm^3
• Polarizability: 36.85256 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.143

Product Information

• Purity: 95%