(7R)-11-bromo-7-methylpentacyclo[6.3.0.0^{2,6}.0^{3,10}.0^{5,9}]undecane-1,7-diol

• ChemBase ID: 85164
• Molecular Formular: C12H15BrO2
• Molecular Mass: 271.1503
• Monoisotopic Mass: 270.02554172
• SMILES: OC12C3[C@@](C4C1C1CC4C3C1C2Br)(O)C
• Canonical SMILES: BrC1C2C3C4C1(O)C1C2C(C3)C4[C@@]1(C)O
• InChI: InChI=1S/C12H15BrO2/c1-11(14)7-3-2-4-6-5(3)9(11)12(15,8(4)7)10(6)13/h3-10,14-15H,2H2,1H3/t3?,4?,5?,6?,7?,8?,9?,10?,11-,12?/m1/s1
• InChIKey: QPWVLPJYSXVTHC-FZQFVNPLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06796374
• PubChem SID: 162072280
• PubChem CID: 2795185

CALCULATED PROPERTIES

• Acid pKa: 13.368425
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.17216122
• LogD (pH = 7.4): 0.17216076
• Log P: 0.17216124
• Molar Refractivity: 57.962 cm^3
• Polarizability: 23.243809 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true