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

• ChemBase ID: 218794
• Molecular Formular: C24H29NO6
• Molecular Mass: 427.49016
• Monoisotopic Mass: 427.19948765
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCC(=O)CC1)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)N1CCC(=O)CC1)c(=O)o2
• InChI: InChI=1S/C24H29NO6/c1-14-16(5-6-20(27)25-11-8-15(26)9-12-25)23(28)30-22-17-7-10-24(2,3)31-18(17)13-19(29-4)21(14)22/h13H,5-12H2,1-4H3
• InChIKey: QOTFLPCGPBOXAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274704
• PubChem CID: 16408741

CALCULATED PROPERTIES

• Acid pKa: 18.673994
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5368383
• LogD (pH = 7.4): 2.5368395
• Log P: 2.5368395
• Molar Refractivity: 115.0401 cm^3
• Polarizability: 44.4588 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds