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

• ChemBase ID: 218884
• Molecular Formular: C23H29NO5
• Molecular Mass: 399.48006
• Monoisotopic Mass: 399.20457303
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCCC1)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)N1CCCC1)c(=O)o2
• InChI: InChI=1S/C23H29NO5/c1-14-15(7-8-19(25)24-11-5-6-12-24)22(26)28-21-16-9-10-23(2,3)29-17(16)13-18(27-4)20(14)21/h13H,5-12H2,1-4H3
• InChIKey: ZWTYDEKTAVGNKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274794
• PubChem CID: 16408825

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9596725
• LogD (pH = 7.4): 2.9596736
• Log P: 2.9596736
• Molar Refractivity: 110.1057 cm^3
• Polarizability: 42.522293 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds