8,13,14-trimethyl-4-phenyl-3,11-dioxatricyclo[8.4.0.02,7]tetradeca-1,7,9,13-tetraene-6,12-dione

• ChemBase ID: 221216
• Molecular Formular: C21H18O4
• Molecular Mass: 334.36522
• Monoisotopic Mass: 334.12050906
• SMILES: c12c3c(C(=O)CC(O3)c3ccccc3)c(cc2oc(=O)c(c1C)C)C
• Canonical SMILES: O=C1CC(Oc2c1c(C)cc1c2c(C)c(c(=O)o1)C)c1ccccc1
• InChI: InChI=1S/C21H18O4/c1-11-9-17-19(12(2)13(3)21(23)25-17)20-18(11)15(22)10-16(24-20)14-7-5-4-6-8-14/h4-9,16H,10H2,1-3H3
• InChIKey: IIBKUPHYBRWTHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,13,14-trimethyl-4-phenyl-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,7,9,13-tetraene-6,12-dione
• IUPAC Traditional name: 8,13,14-trimethyl-4-phenyl-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,7,9,13-tetraene-6,12-dione

Database IDs

• PubChem SID: 164277126
• PubChem CID: 42648750

CALCULATED PROPERTIES

• Acid pKa: 14.514573
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1142845
• LogD (pH = 7.4): 4.114284
• Log P: 4.1142845
• Molar Refractivity: 94.518 cm^3
• Polarizability: 36.259136 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds