ethyl 4-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetyl)piperazine-1-carboxylate

• ChemBase ID: 219729
• Molecular Formular: C25H32N2O7
• Molecular Mass: 472.53078
• Monoisotopic Mass: 472.22095137
• SMILES: c1(c(c2c(oc1=O)c1c(OC(CC1)(C)C)cc2OC)C)CC(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C25H32N2O7/c1-6-32-24(30)27-11-9-26(10-12-27)20(28)13-17-15(2)21-19(31-5)14-18-16(22(21)33-23(17)29)7-8-25(3,4)34-18/h14H,6-13H2,1-5H3
• InChIKey: UXIDBAAXTHMEDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetyl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetyl)piperazine-1-carboxylate

Database IDs

• PubChem SID: 164275639
• PubChem CID: 16409621

CALCULATED PROPERTIES

• Acid pKa: 14.636799
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1594205
• LogD (pH = 7.4): 2.1594205
• Log P: 2.1594205
• Molar Refractivity: 124.6572 cm^3
• Polarizability: 48.166683 Å^3
• Polar Surface Area: 94.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds