pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione

• ChemBase ID: 261655
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: C12C3C(=O)C4C(C1=O)C1C4C3CC21
• Canonical SMILES: O=C1C2C3C4C1C1C(=O)C2C(C3)C41
• InChI: InChI=1S/C11H10O2/c12-10-6-2-1-3-5-4(2)8(10)9(5)11(13)7(3)6/h2-9H,1H2
• InChIKey: WTUFOKOJVXNYTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentacyclo[5.4.0.0^2,^6.0^3,^1^0.0^5,^9]undecane-8,11-dione
• IUPAC Traditional name: pentacyclo[5.4.0.0^2,^6.0^3,^1^0.0^5,^9]undecane-8,11-dione
• Synonyms: pentacyclo[5.4.0.0^{2,6}.0^{3,10}.0^{5,9}]undecane-8,11-dione

Database IDs

• MDL Number: MFCD00213400
• PubChem SID: 164317565
• PubChem CID: 137776

CALCULATED PROPERTIES

• Acid pKa: 17.683695
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.44038844
• LogD (pH = 7.4): 0.44038844
• Log P: 0.44038844
• Molar Refractivity: 44.3694 cm^3
• Polarizability: 17.520239 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): -0.941

Product Information

• Purity: 95%