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

• ChemBase ID: 214623
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c12c(c(cc(=O)o2)CCC)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCCO
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)NCCCO)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C22H29NO6/c1-4-6-14-11-19(26)28-21-15-7-8-22(2,3)29-16(15)12-17(20(14)21)27-13-18(25)23-9-5-10-24/h11-12,24H,4-10,13H2,1-3H3,(H,23,25)
• InChIKey: XJVXFKMKHLZHPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270533
• PubChem CID: 4967946

CALCULATED PROPERTIES

• Acid pKa: 14.814381
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1027324
• LogD (pH = 7.4): 2.1027324
• Log P: 2.1027324
• Molar Refractivity: 108.8878 cm^3
• Polarizability: 42.05047 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds