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

• ChemBase ID: 195554
• Molecular Formular: C28H22O3
• Molecular Mass: 406.47248
• Monoisotopic Mass: 406.15689456
• SMILES: c12c3c(oc(=O)c1CCCCC2)cc1c(c(co1)c1ccc(cc1)c1ccccc1)c3
• Canonical SMILES: O=c1oc2cc3occ(c3cc2c2c1CCCCC2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H22O3/c29-28-22-10-6-2-5-9-21(22)23-15-24-25(17-30-26(24)16-27(23)31-28)20-13-11-19(12-14-20)18-7-3-1-4-8-18/h1,3-4,7-8,11-17H,2,5-6,9-10H2
• InChIKey: IVKAAZPYRUSPJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-(4-phenylphenyl)-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-phenylphenyl)-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: 164251464
• PubChem CID: 1749189

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.801859
• LogD (pH = 7.4): 6.801859
• Log P: 6.801859
• Molar Refractivity: 121.302 cm^3
• Polarizability: 50.658257 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