(14Z)-12,12-dimethyl-14-(piperidin-1-ylmethylidene)-3,11-dioxatricyclo[8.4.0.02,7]tetradeca-1,5,7,9-tetraene-4,13-dione

• ChemBase ID: 185588
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: C\1(=C\N2CCCCC2)/c2c3oc(=O)ccc3ccc2OC(C1=O)(C)C
• Canonical SMILES: O=c1ccc2c(o1)c1c(cc2)OC(C(=O)/C/1=C\N1CCCCC1)(C)C
• InChI: InChI=1S/C20H21NO4/c1-20(2)19(23)14(12-21-10-4-3-5-11-21)17-15(25-20)8-6-13-7-9-16(22)24-18(13)17/h6-9,12H,3-5,10-11H2,1-2H3/b14-12-
• InChIKey: YSECHPURTOEANS-OWBHPGMISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (14Z)-12,12-dimethyl-14-(piperidin-1-ylmethylidene)-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,5,7,9-tetraene-4,13-dione
• IUPAC Traditional name: (14Z)-12,12-dimethyl-14-(piperidin-1-ylmethylidene)-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,5,7,9-tetraene-4,13-dione

Database IDs

• PubChem SID: 164241498
• PubChem CID: 1797686

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1327968
• LogD (pH = 7.4): 3.3213422
• Log P: 3.3243635
• Molar Refractivity: 95.743 cm^3
• Polarizability: 36.213264 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds