methyl 2-[1-(3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanoyl)piperidin-4-yl]acetate

• ChemBase ID: 225481
• Molecular Formular: C26H33NO6
• Molecular Mass: 455.54332
• Monoisotopic Mass: 455.23078778
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CCC(=O)N1CCC(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CC1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C26H33NO6/c1-16-19(5-6-23(28)27-11-8-17(9-12-27)13-24(29)31-4)25(30)32-22-15-21-18(14-20(16)22)7-10-26(2,3)33-21/h14-15,17H,5-13H2,1-4H3
• InChIKey: YZDFLPLLHXTZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[1-(3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanoyl)piperidin-4-yl]acetate
• IUPAC Traditional name: methyl 2-[1-(3-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}propanoyl)piperidin-4-yl]acetate

Database IDs

• PubChem SID: 164281391
• PubChem CID: 56763676

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.119151
• LogD (pH = 7.4): 3.1191535
• Log P: 3.1191535
• Molar Refractivity: 123.8276 cm^3
• Polarizability: 48.143185 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds