15-(4-bromophenyl)-9,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),14-heptaen-8-one

• ChemBase ID: 191634
• Molecular Formular: C21H11BrO3
• Molecular Mass: 391.21424
• Monoisotopic Mass: 389.98915621
• SMILES: c1(=O)oc2c(c3c1cccc3)cc1c(coc1c2)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1coc2c1cc1c(c2)oc(=O)c2c1cccc2
• InChI: InChI=1S/C21H11BrO3/c22-13-7-5-12(6-8-13)18-11-24-19-10-20-16(9-17(18)19)14-3-1-2-4-15(14)21(23)25-20/h1-11H
• InChIKey: CGONCCVCNCZRQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-(4-bromophenyl)-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2,4,6,10,12(16),14-heptaen-8-one
• IUPAC Traditional name: 15-(4-bromophenyl)-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2,4,6,10,12(16),14-heptaen-8-one

Database IDs

• PubChem SID: 164247544
• PubChem CID: 3756399

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.5004287
• LogD (pH = 7.4): 5.5004287
• Log P: 5.5004287
• Molar Refractivity: 98.5392 cm^3
• Polarizability: 41.077908 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