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

• ChemBase ID: 217709
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCO
• Canonical SMILES: OCCNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C19H23NO6/c1-11-8-16(23)25-18-12-4-5-19(2,3)26-13(12)9-14(17(11)18)24-10-15(22)20-6-7-21/h8-9,21H,4-7,10H2,1-3H3,(H,20,22)
• InChIKey: SHUPUTANQMKXJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273619
• PubChem CID: 16407706

CALCULATED PROPERTIES

• Acid pKa: 14.555088
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1536353
• LogD (pH = 7.4): 1.1536353
• Log P: 1.1536353
• Molar Refractivity: 94.8204 cm^3
• Polarizability: 36.551147 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