methyl 2-(1-{[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]methyl}piperidin-4-yl)acetate

• ChemBase ID: 224914
• Molecular Formular: C15H21NO6
• Molecular Mass: 311.33034
• Monoisotopic Mass: 311.1368874
• SMILES: c1(c(c(=O)cc(o1)CO)O)CN1CCC(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CC1CCN(CC1)Cc1oc(CO)cc(=O)c1O
• InChI: InChI=1S/C15H21NO6/c1-21-14(19)6-10-2-4-16(5-3-10)8-13-15(20)12(18)7-11(9-17)22-13/h7,10,17,20H,2-6,8-9H2,1H3
• InChIKey: ILHILIMMVKIQMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1-{[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]methyl}piperidin-4-yl)acetate
• IUPAC Traditional name: methyl 2-(1-{[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl}piperidin-4-yl)acetate

Database IDs

• PubChem SID: 164280824
• PubChem CID: 52905457

CALCULATED PROPERTIES

• Acid pKa: 9.083144
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3911012
• LogD (pH = 7.4): -0.31249833
• Log P: -0.22896658
• Molar Refractivity: 82.0814 cm^3
• Polarizability: 30.805302 Å^3
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds