(4S,10S)-4,10-dibromotetracyclo[6.3.0.0^{2,6}.0^{5,9}]undecane-3,11-dione

• ChemBase ID: 79886
• Molecular Formular: C11H10Br2O2
• Molecular Mass: 334.0039
• Monoisotopic Mass: 331.90475356
• SMILES: O=C1C2C3C(=O)[C@H](C4C3CC2C4[C@@H]1Br)Br
• Canonical SMILES: O=C1[C@@H](Br)C2C3C1C1C(C2[C@@H](C1=O)Br)C3
• InChI: InChI=1S/C11H10Br2O2/c12-8-4-2-1-3-5(4)9(13)11(15)7(3)6(2)10(8)14/h2-9H,1H2/t2?,3?,4?,5?,6?,7?,8-,9-/m0/s1
• InChIKey: ASRUXQHQIUKJHH-CLIHMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,10S)-4,10-dibromotetracyclo[6.3.0.0^{2,6}.0^{5,9}]undecane-3,11-dione
• IUPAC Traditional name: (4S,10S)-4,10-dibromotetracyclo[6.3.0.0^{2,6}.0^{5,9}]undecane-3,11-dione
• Synonyms: 4,10-dibromotetracyclo[6.3.0.0~2,6~.0~5,9~]undecane-3,11-dione

Database IDs

• MDL Number: MFCD00180961
• PubChem SID: 162044649
• PubChem CID: 44118885

CALCULATED PROPERTIES

• Acid pKa: 17.137259
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2012289
• LogD (pH = 7.4): 2.2012289
• Log P: 2.2012289
• Molar Refractivity: 61.124 cm^3
• Polarizability: 24.09264 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true