2,5,5-trimethyl-4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15)-tetraene-7,16-dione

• ChemBase ID: 218240
• Molecular Formular: C18H18O4
• Molecular Mass: 298.33312
• Monoisotopic Mass: 298.12050906
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OC(CC1=O)(C)C
• Canonical SMILES: O=C1CC(C)(C)Oc2c1cc1c(c2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C18H18O4/c1-9-15-12(10-5-4-6-11(10)17(20)21-15)7-13-14(19)8-18(2,3)22-16(9)13/h7H,4-6,8H2,1-3H3
• InChIKey: FMBPLRVPIVCPHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,5-trimethyl-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraene-7,16-dione
• IUPAC Traditional name: 2,5,5-trimethyl-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraene-7,16-dione

Database IDs

• PubChem SID: 164274150
• PubChem CID: 16408215

CALCULATED PROPERTIES

• Acid pKa: 15.038332
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0080385
• LogD (pH = 7.4): 3.0080385
• Log P: 3.0080385
• Molar Refractivity: 82.091 cm^3
• Polarizability: 31.47515 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds