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

• ChemBase ID: 188221
• Molecular Formular: C28H22O3
• Molecular Mass: 406.47248
• Monoisotopic Mass: 406.15689456
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)occ1c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=c1oc2c(C)c3occ(c3cc2c2c1CCCC2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H22O3/c1-17-26-24(15-23-21-9-5-6-10-22(21)28(29)31-27(17)23)25(16-30-26)20-13-11-19(12-14-20)18-7-3-2-4-8-18/h2-4,7-8,11-16H,5-6,9-10H2,1H3
• InChIKey: CYJBRSQJRYALHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-methyl-15-(4-phenylphenyl)-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: 11-methyl-15-(4-phenylphenyl)-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: 164244131
• PubChem CID: 1780269

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.870712
• LogD (pH = 7.4): 6.870712
• Log P: 6.870712
• Molar Refractivity: 121.7422 cm^3
• Polarizability: 50.575966 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds