spiro[adamantane-2,2'-oxirane]

• ChemBase ID: 267283
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: C12(OC1)C1CC3CC2CC(C1)C3
• Canonical SMILES: C1C2CC3CC1CC(C2)C13CO1
• InChI: InChI=1S/C11H16O/c1-7-2-9-4-8(1)5-10(3-7)11(9)6-12-11/h7-10H,1-6H2
• InChIKey: SVBWHNKBVYUWDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: spiro[adamantane-2,2'-oxirane]
• IUPAC Traditional name: spiro[adamantane-2,2'-oxirane]
• Synonyms: spiro[adamantane-2,2'-oxirane]; spiro[oxirane-2,2'-tricyclo[3.3.1.1~3,7~]decane]

Database IDs

• CAS Number: 24759-97-5
• MDL Number: MFCD02683842
• PubChem SID: 164323193
• PubChem CID: 303804

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0525959
• LogD (pH = 7.4): 2.0525959
• Log P: 2.0525959
• Molar Refractivity: 46.3833 cm^3
• Polarizability: 18.765347 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 2.347

Product Information

• Purity: 95%