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

• ChemBase ID: 172934
• Molecular Formular: C16H12O2
• Molecular Mass: 236.26528
• Monoisotopic Mass: 236.08372962
• SMILES: c1(=O)c2c(ccc3c1cccc3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)c1ccccc1cc2
• InChI: InChI=1S/C16H12O2/c1-18-13-9-8-12-7-6-11-4-2-3-5-14(11)16(17)15(12)10-13/h2-10H,1H3
• InChIKey: JHOJBXHWZYUDRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 22725-38-8
• PubChem SID: 164228844
• PubChem CID: 15628541

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.641523
• LogD (pH = 7.4): 3.641523
• Log P: 3.641523
• Molar Refractivity: 72.4935 cm^3
• Polarizability: 27.37787 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - M262430

An intermediate in the preparation of pharmaceutically active Cyproheptadines.

REFERENCES

• Thompson, W., et al.: J. Med. Chem., 33, 789 (1990)