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

• ChemBase ID: 218071
• Molecular Formular: C25H31NO7
• Molecular Mass: 457.51614
• Monoisotopic Mass: 457.21005234
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CC(C(=O)O)CCC1)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)N1CCCC(C1)C(=O)O)c(=O)o2
• InChI: InChI=1S/C25H31NO7/c1-14-16(7-8-20(27)26-11-5-6-15(13-26)23(28)29)24(30)32-22-17-9-10-25(2,3)33-18(17)12-19(31-4)21(14)22/h12,15H,5-11,13H2,1-4H3,(H,28,29)
• InChIKey: LGMJHIIQTGTXJE-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)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}propanoyl)piperidine-3-carboxylic acid

Database IDs

• PubChem SID: 164273981
• PubChem CID: 16408052

CALCULATED PROPERTIES

• Acid pKa: 3.898504
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1756821
• LogD (pH = 7.4): -0.43150833
• Log P: 2.7828941
• Molar Refractivity: 120.7926 cm^3
• Polarizability: 46.768524 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds