(2Z)-2-(3-hydroxypropylidene)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one

• ChemBase ID: 167492
• Molecular Formular: C18H16O2
• Molecular Mass: 264.31844
• Monoisotopic Mass: 264.11502975
• SMILES: C1C(=O)c2c(/C(=C\CCO)/c3c1cccc3)cccc2
• Canonical SMILES: OCC/C=C\1/c2ccccc2CC(=O)c2c1cccc2
• InChI: InChI=1S/C18H16O2/c19-11-5-10-15-14-7-2-1-6-13(14)12-18(20)17-9-4-3-8-16(15)17/h1-4,6-10,19H,5,11-12H2/b15-10-
• InChIKey: MNXGUCKNAOWWIX-GDNBJRDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(3-hydroxypropylidene)tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one
• IUPAC Traditional name: (2Z)-2-(3-hydroxypropylidene)tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one
• Synonyms: (Z)-5,11-Dihydro-5-(3-hydroxypropylidene)-10H-dibenzo[a,d]cyclohepten-10-one; (5Z)-5,11-Dihydro-5-(3-hydroxypropylidene)-10H-dibenzo[a,d]cyclohepten-10-one

Database IDs

• CAS Number: 156458-89-8
• PubChem SID: 162261625
• PubChem CID: 10084170

CALCULATED PROPERTIES

• Acid pKa: 13.871582
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.956413
• LogD (pH = 7.4): 2.9564128
• Log P: 2.956413
• Molar Refractivity: 90.5669 cm^3
• Polarizability: 30.759567 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - D446580

Intermediate in the preparation of Nortriptyline metabolites.