(11R)-7,7,11-tribromopentacyclo[6.3.0.0^{2,6}.0^{3,10}.0^{5,9}]undecan-1-ol

• ChemBase ID: 84954
• Molecular Formular: C11H11Br3O
• Molecular Mass: 398.91644
• Monoisotopic Mass: 395.83600097
• SMILES: BrC1(C2C3(C4C1C1C2C(C4C1)[C@H]3Br)O)Br
• Canonical SMILES: Br[C@@H]1C2C3C4C1(O)C1C2C(C3)C4C1(Br)Br
• InChI: InChI=1S/C11H11Br3O/c12-9-5-3-1-2-4(5)8-10(9,15)6(3)7(2)11(8,13)14/h2-9,15H,1H2/t2?,3?,4?,5?,6?,7?,8?,9-,10?/m1/s1
• InChIKey: WZBOKYFPZUQGLI-FUILMJEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11R)-7,7,11-tribromopentacyclo[6.3.0.0^{2,6}.0^{3,10}.0^{5,9}]undecan-1-ol
• IUPAC Traditional name: (11R)-7,7,11-tribromopentacyclo[6.3.0.0^{2,6}.0^{3,10}.0^{5,9}]undecan-1-ol
• Synonyms: 7,7,11-tribromopentacyclo[6.3.0.0~2,6~.0~3,10~.0~5,9~]undecan-1-ol

Database IDs

• MDL Number: MFCD06796365
• PubChem SID: 162072070
• PubChem CID: 71299494

CALCULATED PROPERTIES

• Acid pKa: 13.424755
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7729923
• LogD (pH = 7.4): 1.7729919
• Log P: 1.7729923
• Molar Refractivity: 67.3479 cm^3
• Polarizability: 26.809883 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true