2-[(adamantan-1-yloxy)methyl]oxirane

• ChemBase ID: 58486
• Molecular Formular: C13H20O2
• Molecular Mass: 208.2967
• Monoisotopic Mass: 208.14632988
• SMILES: C1C2CC3(CC1CC(C3)C2)OCC1OC1
• Canonical SMILES: C1C2CC3CC1CC(C2)(C3)OCC1CO1
• InChI: InChI=1S/C13H20O2/c1-9-2-11-3-10(1)5-13(4-9,6-11)15-8-12-7-14-12/h9-12H,1-8H2
• InChIKey: SOIAGOLKGAHWEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(adamantan-1-yloxy)methyl]oxirane
• IUPAC Traditional name: 2-[(adamantan-1-yloxy)methyl]oxirane
• Synonyms: 2-[(1-Adamantyloxy)methyl]oxirane

Database IDs

• MDL Number: MFCD09036003
• PubChem SID: 162063249
• PubChem CID: 13980936

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0572224
• LogD (pH = 7.4): 2.0572224
• Log P: 2.0572224
• Molar Refractivity: 57.374 cm^3
• Polarizability: 23.142635 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false