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

• ChemBase ID: 217799
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCCO)OC(CC1)(C)C
• Canonical SMILES: OCCNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C20H25NO6/c1-11-12(2)19(24)26-18-13-5-6-20(3,4)27-14(13)9-15(17(11)18)25-10-16(23)21-7-8-22/h9,22H,5-8,10H2,1-4H3,(H,21,23)
• InChIKey: ANKBEKRDUHFLBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273709
• PubChem CID: 16407794

CALCULATED PROPERTIES

• Acid pKa: 14.607636
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5491858
• LogD (pH = 7.4): 1.5491858
• Log P: 1.5491858
• Molar Refractivity: 99.1775 cm^3
• Polarizability: 38.38294 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds