tricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-triene-3,6-diol

• ChemBase ID: 107222
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: Oc1ccc(O)c2c1C1CCC2C1
• Canonical SMILES: Oc1ccc(c2c1C1CCC2C1)O
• InChI: InChI=1S/C11H12O2/c12-8-3-4-9(13)11-7-2-1-6(5-7)10(8)11/h3-4,6-7,12-13H,1-2,5H2
• InChIKey: JYHNNCBQCSLFQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-triene-3,6-diol
• IUPAC Traditional name: tricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-triene-3,6-diol
• Synonyms: 3,6-DIHYDROXYBENZONORBORNANE

Database IDs

• CAS Number: 16144-91-5
• PubChem SID: 162093348
• PubChem CID: 85967

CALCULATED PROPERTIES

• Acid pKa: 10.213195
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4841046
• LogD (pH = 7.4): 2.4834492
• Log P: 2.484113
• Molar Refractivity: 50.196 cm^3
• Polarizability: 19.128681 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202967

MP Biomedicals Rare Chemical collection