15-(4-bromophenyl)-11-methyl-9,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),10,12(16),14-pentaen-8-one

• ChemBase ID: 192175
• Molecular Formular: C22H17BrO3
• Molecular Mass: 409.27258
• Monoisotopic Mass: 408.0361064
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)occ1c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1coc2c1cc1c(c2C)oc(=O)c2c1CCCC2
• InChI: InChI=1S/C22H17BrO3/c1-12-20-18(19(11-25-20)13-6-8-14(23)9-7-13)10-17-15-4-2-3-5-16(15)22(24)26-21(12)17/h6-11H,2-5H2,1H3
• InChIKey: CMWWQNFMTXTBPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-(4-bromophenyl)-11-methyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2(7),10,12(16),14-pentaen-8-one
• IUPAC Traditional name: 15-(4-bromophenyl)-11-methyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2(7),10,12(16),14-pentaen-8-one

Database IDs

• PubChem SID: 164248085
• PubChem CID: 1776311

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.992239
• LogD (pH = 7.4): 5.992239
• Log P: 5.992239
• Molar Refractivity: 104.2288 cm^3
• Polarizability: 42.072186 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