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

• ChemBase ID: 185519
• Molecular Formular: C19H19NO5
• Molecular Mass: 341.35786
• Monoisotopic Mass: 341.12632271
• SMILES: C\1(=C\N2CCOCC2)/c2c3oc(=O)ccc3ccc2OC(C1=O)(C)C
• Canonical SMILES: O=c1ccc2c(o1)c1c(cc2)OC(C(=O)/C/1=C\N1CCOCC1)(C)C
• InChI: InChI=1S/C19H19NO5/c1-19(2)18(22)13(11-20-7-9-23-10-8-20)16-14(25-19)5-3-12-4-6-15(21)24-17(12)16/h3-6,11H,7-10H2,1-2H3/b13-11-
• InChIKey: QFSPFAILXQCPAO-QBFSEMIESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241429
• PubChem CID: 1795193

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.253631
• LogD (pH = 7.4): 2.2554731
• Log P: 2.2554967
• Molar Refractivity: 92.6755 cm^3
• Polarizability: 35.088238 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds