(1s,3R,5S,7s)-4-oxoadamantan-1-yl acetate

• ChemBase ID: 144052
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: CC(=O)O[C@]12C[C@H]3C[C@H](C1)C(=O)[C@@H](C3)C2
• Canonical SMILES: CC(=O)O[C@]12C[C@@H]3C[C@@H](C2)C(=O)[C@@H](C1)C3
• InChI: InChI=1S/C12H16O3/c1-7(13)15-12-4-8-2-9(5-12)11(14)10(3-8)6-12/h8-10H,2-6H2,1H3/t8-,9-,10+,12-
• InChIKey: HXHDLUJUHIBGGK-WKMPAONESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,3R,5S,7s)-4-oxoadamantan-1-yl acetate
• IUPAC Traditional name: (1s,3R,5S,7s)-4-oxoadamantan-1-yl acetate
• Synonyms: 4-Oxo-1-adamantyl acetate

Database IDs

• CAS Number: 63382-10-5
• MDL Number: MFCD01825828
• PubChem SID: 162238269
• PubChem CID: 767890

CALCULATED PROPERTIES

• Acid pKa: 19.039377
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3466713
• LogD (pH = 7.4): 1.3466713
• Log P: 1.3466713
• Molar Refractivity: 53.7228 cm^3
• Polarizability: 21.511063 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C12H16O3

DETAILS

Sigma Aldrich - CBR00559

Other Notes
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Legal Information
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