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

• ChemBase ID: 218011
• Molecular Formular: C24H22O4
• Molecular Mass: 374.42908
• Monoisotopic Mass: 374.15180918
• SMILES: c12c3c(c4c(c2oc(=O)cc1c1ccccc1)CCC(O4)(C)C)c(c(o3)C)C
• Canonical SMILES: O=c1cc(c2ccccc2)c2c(o1)c1CCC(Oc1c1c2oc(c1C)C)(C)C
• InChI: InChI=1S/C24H22O4/c1-13-14(2)26-23-19(13)22-16(10-11-24(3,4)28-22)21-20(23)17(12-18(25)27-21)15-8-6-5-7-9-15/h5-9,12H,10-11H2,1-4H3
• InChIKey: VVIMZNJNHFZMDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,9,9-tetramethyl-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: 4,5,9,9-tetramethyl-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: 164273921
• PubChem CID: 16407997

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1126018
• LogD (pH = 7.4): 5.1126018
• Log P: 5.1126018
• Molar Refractivity: 117.5641 cm^3
• Polarizability: 42.276737 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds