8-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,4,9-trimethyl-7H-furo[2,3-f]chromen-7-one

• ChemBase ID: 217270
• Molecular Formular: C21H23NO5
• Molecular Mass: 369.41102
• Monoisotopic Mass: 369.15762284
• SMILES: c1(c(c2c3c(c(cc2oc1=O)C)c(co3)C)C)CC(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C21H23NO5/c1-11-8-16-19(20-18(11)12(2)10-26-20)13(3)15(21(25)27-16)9-17(24)22-6-4-14(23)5-7-22/h8,10,14,23H,4-7,9H2,1-3H3
• InChIKey: TYHTXEQNRUTODP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,4,9-trimethyl-7H-furo[2,3-f]chromen-7-one
• IUPAC Traditional name: 8-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,4,9-trimethylfuro[2,3-f]chromen-7-one

Database IDs

• PubChem SID: 164273180
• PubChem CID: 8016658

CALCULATED PROPERTIES

• Acid pKa: 14.526754
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7470667
• LogD (pH = 7.4): 1.7470669
• Log P: 1.7470669
• Molar Refractivity: 100.7175 cm^3
• Polarizability: 39.439533 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