2-{[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one

• ChemBase ID: 225177
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c1(c(c(=O)cc(o1)CO)O)CN1C(c2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1C1CCCN1Cc1oc(CO)cc(=O)c1O
• InChI: InChI=1S/C19H23NO6/c1-24-12-5-6-14(17(9-12)25-2)15-4-3-7-20(15)10-18-19(23)16(22)8-13(11-21)26-18/h5-6,8-9,15,21,23H,3-4,7,10-11H2,1-2H3
• InChIKey: LZAZLIVRMAHUHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
• IUPAC Traditional name: 2-{[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-3-hydroxy-6-(hydroxymethyl)pyran-4-one

Database IDs

• PubChem SID: 164281087
• PubChem CID: 56723735

CALCULATED PROPERTIES

• Acid pKa: 8.936492
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.5098917
• LogD (pH = 7.4): 1.1995322
• Log P: 1.2381223
• Molar Refractivity: 99.1055 cm^3
• Polarizability: 37.244564 Å^3
• Polar Surface Area: 88.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds