2-[4-(adamantan-1-yl)phenoxymethyl]oxirane

• ChemBase ID: 250366
• Molecular Formular: C19H24O2
• Molecular Mass: 284.39266
• Monoisotopic Mass: 284.17763001
• SMILES: C12(c3ccc(OCC4OC4)cc3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O1CC1COc1ccc(cc1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H24O2/c1-3-17(20-11-18-12-21-18)4-2-16(1)19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15,18H,5-12H2
• InChIKey: UBQNMQHSQADGKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(adamantan-1-yl)phenoxymethyl]oxirane
• IUPAC Traditional name: 2-[4-(adamantan-1-yl)phenoxymethyl]oxirane
• Synonyms: 2-{[4-(1-adamantyl)phenoxy]methyl}oxirane

Database IDs

• MDL Number: MFCD02208209
• PubChem SID: 164306276
• PubChem CID: 2770899

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.005483
• LogD (pH = 7.4): 4.005483
• Log P: 4.005483
• Molar Refractivity: 81.974 cm^3
• Polarizability: 32.645256 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.876

Product Information

• Purity: 95%