3-hydroxy-6-(hydroxymethyl)-2-[(4-hydroxypiperidin-1-yl)methyl]-4H-pyran-4-one

• ChemBase ID: 224969
• Molecular Formular: C12H17NO5
• Molecular Mass: 255.26708
• Monoisotopic Mass: 255.11067265
• SMILES: c1(c(c(=O)cc(o1)CO)O)CN1CCC(CC1)O
• Canonical SMILES: OCc1cc(=O)c(c(o1)CN1CCC(CC1)O)O
• InChI: InChI=1S/C12H17NO5/c14-7-9-5-10(16)12(17)11(18-9)6-13-3-1-8(15)2-4-13/h5,8,14-15,17H,1-4,6-7H2
• InChIKey: MGOHFTGHPPNTSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-6-(hydroxymethyl)-2-[(4-hydroxypiperidin-1-yl)methyl]-4H-pyran-4-one
• IUPAC Traditional name: 3-hydroxy-6-(hydroxymethyl)-2-[(4-hydroxypiperidin-1-yl)methyl]pyran-4-one

Database IDs

• PubChem SID: 164280879
• PubChem CID: 52905524

CALCULATED PROPERTIES

• Acid pKa: 9.1923485
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.1191814
• LogD (pH = 7.4): -1.3557596
• Log P: -1.3185132
• Molar Refractivity: 68.0796 cm^3
• Polarizability: 25.124044 Å^3
• Polar Surface Area: 90.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds