5-hydroxy-7-[2-(4-hydroxypiperidin-1-yl)-2-oxoethoxy]-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 218493
• Molecular Formular: C18H23NO6
• Molecular Mass: 349.37832
• Monoisotopic Mass: 349.15253746
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)N1CCC(CC1)O)(C)C
• Canonical SMILES: OC1CCN(CC1)C(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C18H23NO6/c1-18(2)9-14(22)17-13(21)7-12(8-15(17)25-18)24-10-16(23)19-5-3-11(20)4-6-19/h7-8,11,20-21H,3-6,9-10H2,1-2H3
• InChIKey: VSCGNTMWMFAWIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-7-[2-(4-hydroxypiperidin-1-yl)-2-oxoethoxy]-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 5-hydroxy-7-[2-(4-hydroxypiperidin-1-yl)-2-oxoethoxy]-2,2-dimethyl-3H-1-benzopyran-4-one

Database IDs

• PubChem SID: 164274403
• PubChem CID: 16408454

CALCULATED PROPERTIES

• Acid pKa: 9.876394
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6339132
• LogD (pH = 7.4): 0.63249534
• Log P: 0.63393134
• Molar Refractivity: 89.9899 cm^3
• Polarizability: 34.892624 Å^3
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds