5,5-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]tridec-2(7)-en-3-one

• ChemBase ID: 85535
• Molecular Formular: C14H20O2
• Molecular Mass: 220.3074
• Monoisotopic Mass: 220.14632988
• SMILES: O1C2=C(C3C1CCCC3)C(=O)CC(C2)(C)C
• Canonical SMILES: O=C1CC(C)(C)CC2=C1C1CCCCC1O2
• InChI: InChI=1S/C14H20O2/c1-14(2)7-10(15)13-9-5-3-4-6-11(9)16-12(13)8-14/h9,11H,3-8H2,1-2H3
• InChIKey: JDJDXJJZYDSTLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]tridec-2(7)-en-3-one
• IUPAC Traditional name: 5,5-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]tridec-2(7)-en-3-one
• Synonyms: 3,3-dimethyl-1,2,3,4,5a,6,7,8,9,9a-decahydrodibenzo[b,d]furan-1-one

Database IDs

• CAS Number: 92517-43-6
• MDL Number: MFCD00052993
• PubChem SID: 162072651
• PubChem CID: 2732728

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5660877
• LogD (pH = 7.4): 2.5660877
• Log P: 2.5660877
• Molar Refractivity: 64.0006 cm^3
• Polarizability: 24.85028 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true