N-(oxan-4-ylmethyl)-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase ID: 225782
• Molecular Formular: C23H29NO6
• Molecular Mass: 415.47946
• Monoisotopic Mass: 415.19948765
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCC1CCOCC1
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)NCC1CCOCC1
• InChI: InChI=1S/C23H29NO6/c1-14-10-20(26)29-22-16-4-7-23(2,3)30-17(16)11-18(21(14)22)28-13-19(25)24-12-15-5-8-27-9-6-15/h10-11,15H,4-9,12-13H2,1-3H3,(H,24,25)
• InChIKey: PZZYIYWRQPZAMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-4-ylmethyl)-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC Traditional name: N-(oxan-4-ylmethyl)-2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

Database IDs

• PubChem SID: 164281692
• PubChem CID: 71753554

CALCULATED PROPERTIES

• Acid pKa: 14.816942
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2655241
• LogD (pH = 7.4): 2.2655241
• Log P: 2.2655241
• Molar Refractivity: 111.8216 cm^3
• Polarizability: 43.236923 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds