3'-(4-methylphenyl)-5,7,8,9-tetrahydrospiro[-benzo[7]annulene-6,2'-oxirane]-5-one

• ChemBase ID: 85041
• Molecular Formular: C19H18O2
• Molecular Mass: 278.34502
• Monoisotopic Mass: 278.13067982
• SMILES: O1C2(C1c1ccc(cc1)C)C(=O)c1ccccc1CCC2
• Canonical SMILES: Cc1ccc(cc1)C1OC21CCCc1c(C2=O)cccc1
• InChI: InChI=1S/C19H18O2/c1-13-8-10-15(11-9-13)18-19(21-18)12-4-6-14-5-2-3-7-16(14)17(19)20/h2-3,5,7-11,18H,4,6,12H2,1H3
• InChIKey: YGWPGDCQINZONS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3'-(4-methylphenyl)-5,7,8,9-tetrahydrospiro[-benzo[7]annulene-6,2'-oxirane]-5-one
• IUPAC Traditional name: 3'-(4-methylphenyl)-8,9-dihydro-7H-spiro[-benzo[7]annulene-6,2'-oxirane]-5-one
• Synonyms: 2-(4-Methylbenzylidene)-1-benzosuberone epoxide

Database IDs

• MDL Number: MFCD00220686
• PubChem SID: 162072157
• PubChem CID: 2795081

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6998487
• LogD (pH = 7.4): 4.6998487
• Log P: 4.6998487
• Molar Refractivity: 82.4908 cm^3
• Polarizability: 31.950953 Å^3
• Polar Surface Area: 29.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true