5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one

• ChemBase ID: 170462
• Molecular Formular: C15H10O2
• Molecular Mass: 222.2387
• Monoisotopic Mass: 222.06807956
• SMILES: c1(=O)c2c(ccc3c1cccc3)ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)c(=O)c1ccccc1cc2
• InChI: InChI=1S/C15H10O2/c16-12-8-7-11-6-5-10-3-1-2-4-13(10)15(17)14(11)9-12/h1-9,16H
• InChIKey: DZKWIQHKTSOUFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxytricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
• IUPAC Traditional name: 5-hydroxytricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
• Synonyms: 3-hydroxy-5H-Dibenzo[a,d]cyclohepten-5-one; 3-Hydroxy 5-Dibenzosuberenone

Database IDs

• CAS Number: 30235-46-2
• PubChem SID: 164226372
• PubChem CID: 53787333

CALCULATED PROPERTIES

• Acid pKa: 8.979743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4954858
• LogD (pH = 7.4): 3.4844189
• Log P: 3.4956288
• Molar Refractivity: 68.0112 cm^3
• Polarizability: 25.45766 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - H941150

Reagent used in the preparation of pharmaceutically active Dibenzocyclohenptenes.