16-(4-bromophenyl)-10,14-dioxatetracyclo[9.7.0.02,8.013,17]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one

• ChemBase ID: 197582
• Molecular Formular: C22H17BrO3
• Molecular Mass: 409.27258
• Monoisotopic Mass: 408.0361064
• SMILES: c12c3c(oc(=O)c1CCCCC2)cc1c(c(co1)c1ccc(cc1)Br)c3
• Canonical SMILES: Brc1ccc(cc1)c1coc2c1cc1c(c2)oc(=O)c2c1CCCCC2
• InChI: InChI=1S/C22H17BrO3/c23-14-8-6-13(7-9-14)19-12-25-20-11-21-17(10-18(19)20)15-4-2-1-3-5-16(15)22(24)26-21/h6-12H,1-5H2
• InChIKey: SWEHIQSERCNLLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-(4-bromophenyl)-10,14-dioxatetracyclo[9.7.0.0^2,^8.0^1^3,^1^7]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one
• IUPAC Traditional name: 16-(4-bromophenyl)-10,14-dioxatetracyclo[9.7.0.0^2,^8.0^1^3,^1^7]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one

Database IDs

• PubChem SID: 164253492
• PubChem CID: 1751344

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.923386
• LogD (pH = 7.4): 5.923386
• Log P: 5.923386
• Molar Refractivity: 103.7886 cm^3
• Polarizability: 42.148247 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds