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

• ChemBase ID: 218065
• Molecular Formular: C28H22O4
• Molecular Mass: 422.47188
• Monoisotopic Mass: 422.15180918
• SMILES: c12c3c(c4c(c2oc(=O)cc1c1ccccc1)CCC(O4)(C)C)c(co3)c1ccccc1
• Canonical SMILES: O=c1oc2c3CCC(Oc3c3c(c2c(c1)c1ccccc1)occ3c1ccccc1)(C)C
• InChI: InChI=1S/C28H22O4/c1-28(2)14-13-19-25-23(20(15-22(29)31-25)17-9-5-3-6-10-17)27-24(26(19)32-28)21(16-30-27)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3
• InChIKey: YMAXHCFBNMQBPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,9-dimethyl-5,17-diphenyl-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: 9,9-dimethyl-5,17-diphenyl-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: 164273975
• PubChem CID: 16408046

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.0468445
• LogD (pH = 7.4): 6.0468445
• Log P: 6.0468445
• Molar Refractivity: 132.5094 cm^3
• Polarizability: 49.768005 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