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

• ChemBase ID: 216148
• Molecular Formular: C24H29NO7
• Molecular Mass: 443.48956
• Monoisotopic Mass: 443.19440227
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)N2CCC(C(=O)O)CC2)OC(CC1)(C)C
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C24H29NO7/c1-13-14(2)23(29)31-21-16-5-8-24(3,4)32-17(16)11-18(20(13)21)30-12-19(26)25-9-6-15(7-10-25)22(27)28/h11,15H,5-10,12H2,1-4H3,(H,27,28)
• InChIKey: XFCRTUBGAGUUPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272058
• PubChem CID: 16406596

CALCULATED PROPERTIES

• Acid pKa: 3.7845242
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.81893057
• LogD (pH = 7.4): -0.7333467
• Log P: 2.5360744
• Molar Refractivity: 116.1638 cm^3
• Polarizability: 44.936054 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds