N-[(4aR,6S,7R,8R,8aS)-6-(4-chlorophenoxy)-8-hydroxy-2,2-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

• ChemBase ID: 194416
• Molecular Formular: C17H22ClNO6
• Molecular Mass: 371.81268
• Monoisotopic Mass: 371.11356511
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@H]([C@@H]1O)OC(OC2)(C)C)Oc1ccc(Cl)cc1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1O)OC(OC2)(C)C)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C17H22ClNO6/c1-9(20)19-13-14(21)15-12(8-22-17(2,3)25-15)24-16(13)23-11-6-4-10(18)5-7-11/h4-7,12-16,21H,8H2,1-3H3,(H,19,20)/t12-,13-,14-,15-,16-/m1/s1
• InChIKey: ZWTDRTNLJKBYAO-OXGONZEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4aR,6S,7R,8R,8aS)-6-(4-chlorophenoxy)-8-hydroxy-2,2-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• IUPAC Traditional name: N-[(4aR,6S,7R,8R,8aS)-6-(4-chlorophenoxy)-8-hydroxy-2,2-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

Database IDs

• PubChem SID: 164250326
• PubChem CID: 11874712

CALCULATED PROPERTIES

• Acid pKa: 11.698087
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.420046
• LogD (pH = 7.4): 1.420027
• Log P: 1.4200464
• Molar Refractivity: 88.2964 cm^3
• Polarizability: 35.713882 Å^3
• Polar Surface Area: 86.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds