5-methoxy-4,8,8-trimethyl-3-[2-oxo-2-(piperidin-1-yl)ethyl]-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase ID: 219629
• Molecular Formular: C23H29NO5
• Molecular Mass: 399.48006
• Monoisotopic Mass: 399.20457303
• SMILES: c1(c(c2c(oc1=O)c1c(OC(CC1)(C)C)cc2OC)C)CC(=O)N1CCCCC1
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)N1CCCCC1)c(=O)o2
• InChI: InChI=1S/C23H29NO5/c1-14-16(12-19(25)24-10-6-5-7-11-24)22(26)28-21-15-8-9-23(2,3)29-17(15)13-18(27-4)20(14)21/h13H,5-12H2,1-4H3
• InChIKey: NHVGXZZJIWRUJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275539
• PubChem CID: 16409523

CALCULATED PROPERTIES

• Acid pKa: 14.660747
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9596734
• LogD (pH = 7.4): 2.9596736
• Log P: 2.9596736
• Molar Refractivity: 110.1057 cm^3
• Polarizability: 42.522198 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds