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

• ChemBase ID: 218922
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NC[C@H](O)C
• Canonical SMILES: C[C@H](CNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)O
• InChI: InChI=1S/C20H25NO6/c1-11-7-17(24)26-19-13-5-6-20(3,4)27-14(13)8-15(18(11)19)25-10-16(23)21-9-12(2)22/h7-8,12,22H,5-6,9-10H2,1-4H3,(H,21,23)
• InChIKey: CBWXYGDLCPGWTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274832
• PubChem CID: 16408862

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.555883
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5702103
• LogD (pH = 7.4): 1.5702103
• Log P: 1.5702103
• Molar Refractivity: 99.2392 cm^3
• Polarizability: 38.383194 Å^3
• Polar Surface Area: 94.09 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds