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

• ChemBase ID: 220493
• Molecular Formular: C26H33NO7
• Molecular Mass: 471.54272
• Monoisotopic Mass: 471.2257024
• SMILES: c1(c(c2c(oc1=O)c1c(OC(CC1)(C)C)cc2OC)C)CC(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C26H33NO7/c1-6-32-24(29)16-8-7-11-27(14-16)21(28)12-18-15(2)22-20(31-5)13-19-17(23(22)33-25(18)30)9-10-26(3,4)34-19/h13,16H,6-12,14H2,1-5H3
• InChIKey: LSVZFWREOXPCGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276403
• PubChem CID: 17572298

CALCULATED PROPERTIES

• Acid pKa: 14.653309
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8410275
• LogD (pH = 7.4): 2.8410275
• Log P: 2.8410275
• Molar Refractivity: 125.7093 cm^3
• Polarizability: 48.847595 Å^3
• Polar Surface Area: 91.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds