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

• ChemBase ID: 85042
• Molecular Formular: C19H18O3
• Molecular Mass: 294.34442
• Monoisotopic Mass: 294.12559444
• SMILES: O1C2(C1c1ccc(cc1)OC)C(=O)c1ccccc1CCC2
• Canonical SMILES: COc1ccc(cc1)C1OC21CCCc1c(C2=O)cccc1
• InChI: InChI=1S/C19H18O3/c1-21-15-10-8-14(9-11-15)18-19(22-18)12-4-6-13-5-2-3-7-16(13)17(19)20/h2-3,5,7-11,18H,4,6,12H2,1H3
• InChIKey: KYGUEYJZWFNSCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00220687
• PubChem SID: 162072158
• PubChem CID: 287823

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0287557
• LogD (pH = 7.4): 4.0287557
• Log P: 4.0287557
• Molar Refractivity: 83.9128 cm^3
• Polarizability: 32.69046 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true