5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

• ChemBase ID: 172935
• Molecular Formular: C16H14O2
• Molecular Mass: 238.28116
• Monoisotopic Mass: 238.09937969
• SMILES: C1(=O)c2c(CCc3c1cccc3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(=O)c1ccccc1CC2
• InChI: InChI=1S/C16H14O2/c1-18-13-9-8-12-7-6-11-4-2-3-5-14(11)16(17)15(12)10-13/h2-5,8-10H,6-7H2,1H3
• InChIKey: JPZSNCJZMJUYHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxytricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
• IUPAC Traditional name: 5-methoxytricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
• Synonyms: 3-Methoxy Dibenzocycloheptenone; 3-Methoxy Dibenzosuberan-5-one; 3-Methoxy-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-one; 10,11-Dihydro-3-methoxy-5H-dibenzo[a,d]cyclohepten-5-one; 3-Methoxy Dibenzosuberone

Database IDs

• CAS Number: 17910-76-8
• PubChem SID: 164228845
• PubChem CID: 20232266

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8380444
• LogD (pH = 7.4): 3.8380444
• Log P: 3.8380444
• Molar Refractivity: 71.3769 cm^3
• Polarizability: 27.304974 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: Orange Oil

DETAILS

Toronto Research Chemicals - M262440

2,3:6,7-Dibenzosuberan derivative. Intermediate in the preparation of pharmaceutically active Dibenzocycloheptenes. An antidepressant.