2-{[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl]oxy}-N-phenyl-N-(propan-2-yl)acetamide

• ChemBase ID: 224653
• Molecular Formular: C23H33NO7
• Molecular Mass: 435.51062
• Monoisotopic Mass: 435.2257024
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCC(=O)N(c1ccccc1)C(C)C)C1OC(OC1)(C)C)OC(O2)(C)C
• Canonical SMILES: CC(N(c1ccccc1)C(=O)CO[C@@H]1[C@H]2OC(O[C@H]2O[C@@H]1C1COC(O1)(C)C)(C)C)C
• InChI: InChI=1S/C23H33NO7/c1-14(2)24(15-10-8-7-9-11-15)17(25)13-26-19-18(16-12-27-22(3,4)29-16)28-21-20(19)30-23(5,6)31-21/h7-11,14,16,18-21H,12-13H2,1-6H3/t16?,18-,19+,20-,21-/m1/s1
• InChIKey: NJHYYAKMLCLPQN-KEAPPQJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl]oxy}-N-phenyl-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-{[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy}-N-isopropyl-N-phenylacetamide

Database IDs

• PubChem SID: 164280563
• PubChem CID: 6618278

CALCULATED PROPERTIES

• Acid pKa: 15.835928
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.6651707
• LogD (pH = 7.4): 2.6651707
• Log P: 2.6651707
• Molar Refractivity: 111.7338 cm^3
• Polarizability: 44.863018 Å^3
• Polar Surface Area: 75.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds