1-[2-({8,8-dimethyl-2-oxo-4-propyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]piperidine-4-carboxylic acid

• ChemBase ID: 216231
• Molecular Formular: C25H31NO7
• Molecular Mass: 457.51614
• Monoisotopic Mass: 457.21005234
• SMILES: c12c(c(cc(=O)o2)CCC)c(cc2c1CCC(O2)(C)C)OCC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)N1CCC(CC1)C(=O)O)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C25H31NO7/c1-4-5-16-12-21(28)32-23-17-6-9-25(2,3)33-18(17)13-19(22(16)23)31-14-20(27)26-10-7-15(8-11-26)24(29)30/h12-13,15H,4-11,14H2,1-3H3,(H,29,30)
• InChIKey: SRHPHPOXNFDHHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({8,8-dimethyl-2-oxo-4-propyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-({8,8-dimethyl-2-oxo-4-propyl-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164272141
• PubChem CID: 16406650

CALCULATED PROPERTIES

• Acid pKa: 3.7850373
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.313013
• LogD (pH = 7.4): -0.23952875
• Log P: 3.0296614
• Molar Refractivity: 121.0087 cm^3
• Polarizability: 46.768124 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds