4-oxatricyclo[4.3.1.13,8]undecan-5-one

• ChemBase ID: 72002
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: C1C2CC3CC1CC(C2)C(=O)O3
• Canonical SMILES: O=C1OC2CC3CC1CC(C2)C3
• InChI: InChI=1S/C10H14O2/c11-10-8-2-6-1-7(3-8)5-9(4-6)12-10/h6-9H,1-5H2
• InChIKey: ZSCDRSWJZRRPGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxatricyclo[4.3.1.1^3,^8]undecan-5-one
• IUPAC Traditional name: 4-oxahomoadamantan-5-one
• Synonyms: 4-Oxatricyclo[4.3.1.1~3,8~]undecan-5-one

Database IDs

• CAS Number: 21898-84-0
• MDL Number: MFCD00184584
• PubChem SID: 162037257
• PubChem CID: 556727

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.72279
• LogD (pH = 7.4): 1.72279
• Log P: 1.72279
• Molar Refractivity: 43.9192 cm^3
• Polarizability: 17.735136 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT