4-[(1S,4R)-bicyclo[2.2.1]heptan-2-yl]benzene-1,2-diol

• ChemBase ID: 119522
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: C1(c2cc(c(cc2)O)O)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: Oc1ccc(cc1O)C1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C13H16O2/c14-12-4-3-10(7-13(12)15)11-6-8-1-2-9(11)5-8/h3-4,7-9,11,14-15H,1-2,5-6H2/t8-,9+,11?/m1/s1
• InChIKey: JARXDSZNTUVDEE-VFXVZZSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,4R)-bicyclo[2.2.1]heptan-2-yl]benzene-1,2-diol
• IUPAC Traditional name: 4-[(1S,4R)-bicyclo[2.2.1]heptan-2-yl]benzene-1,2-diol
• Synonyms: 4-((1S,4R)-bicyclo[2.2.1]heptan-2-yl)benzene-1,2-diol

Database IDs

• PubChem SID: 162107870
• PubChem CID: 16394577

CALCULATED PROPERTIES

• Acid pKa: 9.470086
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1468017
• LogD (pH = 7.4): 3.1431913
• Log P: 3.146848
• Molar Refractivity: 58.9054 cm^3
• Polarizability: 22.889997 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true