6-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2,3,5-trimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 218862
• Molecular Formular: C21H23NO5
• Molecular Mass: 369.41102
• Monoisotopic Mass: 369.15762284
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C21H23NO5/c1-11-13(3)26-18-10-19-16(8-15(11)18)12(2)17(21(25)27-19)9-20(24)22-6-4-14(23)5-7-22/h8,10,14,23H,4-7,9H2,1-3H3
• InChIKey: USRYCQWQFWMJAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2,3,5-trimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2,3,5-trimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164274772
• PubChem CID: 16408806

CALCULATED PROPERTIES

• Acid pKa: 14.602984
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4332067
• LogD (pH = 7.4): 1.4332068
• Log P: 1.4332068
• Molar Refractivity: 100.826 cm^3
• Polarizability: 39.436337 Å^3
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds