methyl 2-{1-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]piperidin-4-yl}acetate

• ChemBase ID: 225184
• Molecular Formular: C25H31NO7
• Molecular Mass: 457.51614
• Monoisotopic Mass: 457.21005234
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N1CCC(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CC1CCN(CC1)C(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C25H31NO7/c1-15-11-22(29)32-24-17-5-8-25(2,3)33-18(17)13-19(23(15)24)31-14-20(27)26-9-6-16(7-10-26)12-21(28)30-4/h11,13,16H,5-10,12,14H2,1-4H3
• InChIKey: XPFAFNMJASDHJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{1-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]piperidin-4-yl}acetate
• IUPAC Traditional name: methyl 2-{1-[2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]piperidin-4-yl}acetate

Database IDs

• PubChem SID: 164281094
• PubChem CID: 56723742

CALCULATED PROPERTIES

• Acid pKa: 16.585365
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4750195
• LogD (pH = 7.4): 2.4750195
• Log P: 2.4750195
• Molar Refractivity: 121.1509 cm^3
• Polarizability: 47.013767 Å^3
• Polar Surface Area: 91.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds