5-(4-chlorophenyl)-9,9-dimethyl-17-phenyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,12,16-pentaen-15-one

• ChemBase ID: 219067
• Molecular Formular: C28H21ClO4
• Molecular Mass: 456.91694
• Monoisotopic Mass: 456.11283683
• SMILES: c12c3c(c4c(c2oc(=O)cc1c1ccccc1)CCC(O4)(C)C)c(co3)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1coc2c1c1OC(C)(C)CCc1c1c2c(cc(=O)o1)c1ccccc1
• InChI: InChI=1S/C28H21ClO4/c1-28(2)13-12-19-25-23(20(14-22(30)32-25)16-6-4-3-5-7-16)27-24(26(19)33-28)21(15-31-27)17-8-10-18(29)11-9-17/h3-11,14-15H,12-13H2,1-2H3
• InChIKey: QZJGYUFPBUYNCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-9,9-dimethyl-17-phenyl-3,8,14-trioxatetracyclo[11.4.0.0^2,^6.0^7,^1^2]heptadeca-1,4,6,12,16-pentaen-15-one
• IUPAC Traditional name: 5-(4-chlorophenyl)-9,9-dimethyl-17-phenyl-3,8,14-trioxatetracyclo[11.4.0.0^2,^6.0^7,^1^2]heptadeca-1,4,6,12,16-pentaen-15-one

Database IDs

• PubChem SID: 164274977
• PubChem CID: 16408990

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.6508894
• LogD (pH = 7.4): 6.6508894
• Log P: 6.6508894
• Molar Refractivity: 137.3142 cm^3
• Polarizability: 51.579853 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds