14-(4-phenylphenyl)-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one

• ChemBase ID: 188120
• Molecular Formular: C26H18O3
• Molecular Mass: 378.41932
• Monoisotopic Mass: 378.12559444
• SMILES: c12c3c(oc(=O)c1CCC2)cc1c(c(co1)c1ccc(cc1)c1ccccc1)c3
• Canonical SMILES: O=c1oc2cc3occ(c3cc2c2c1CCC2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H18O3/c27-26-20-8-4-7-19(20)21-13-22-23(15-28-24(22)14-25(21)29-26)18-11-9-17(10-12-18)16-5-2-1-3-6-16/h1-3,5-6,9-15H,4,7-8H2
• InChIKey: SULWHQQIHAFFNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(4-phenylphenyl)-8,12-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one
• IUPAC Traditional name: 14-(4-phenylphenyl)-8,12-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one

Database IDs

• PubChem SID: 164244030
• PubChem CID: 1774154

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.9127216
• LogD (pH = 7.4): 5.9127216
• Log P: 5.9127216
• Molar Refractivity: 112.1 cm^3
• Polarizability: 46.964806 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