ethyl (2R,3S)-2-ethyl-3-[4-(propan-2-yloxy)phenyl]oxirane-2-carboxylate

• ChemBase ID: 183395
• Molecular Formular: C16H22O4
• Molecular Mass: 278.34348
• Monoisotopic Mass: 278.15180918
• SMILES: [C@@]1(O[C@H]1c1ccc(OC(C)C)cc1)(C(=O)OCC)CC
• Canonical SMILES: CCOC(=O)[C@]1(CC)O[C@H]1c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C16H22O4/c1-5-16(15(17)18-6-2)14(20-16)12-7-9-13(10-8-12)19-11(3)4/h7-11,14H,5-6H2,1-4H3/t14-,16+/m0/s1
• InChIKey: CPULGGJHRZOUPJ-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R,3S)-2-ethyl-3-[4-(propan-2-yloxy)phenyl]oxirane-2-carboxylate
• IUPAC Traditional name: ethyl (2R,3S)-2-ethyl-3-(4-isopropoxyphenyl)oxirane-2-carboxylate

Database IDs

• PubChem SID: 164239305
• PubChem CID: 7076125

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5009062
• LogD (pH = 7.4): 3.5009062
• Log P: 3.5009062
• Molar Refractivity: 75.5418 cm^3
• Polarizability: 30.145468 Å^3
• Polar Surface Area: 48.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds