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

• ChemBase ID: 193918
• Molecular Formular: C17H22N2O8
• Molecular Mass: 382.36518
• Monoisotopic Mass: 382.13761567
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@H]([C@@H]1O)OC(OC2)(C)C)Oc1ccc([N+](=O)[O-])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)[N+](=O)[O-]
• InChI: InChI=1S/C17H22N2O8/c1-9(20)18-13-14(21)15-12(8-24-17(2,3)27-15)26-16(13)25-11-6-4-10(5-7-11)19(22)23/h4-7,12-16,21H,8H2,1-3H3,(H,18,20)/t12-,13-,14-,15-,16-/m1/s1
• InChIKey: BAQKZBVEURTTFC-OXGONZEZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249828
• PubChem CID: 11874639

CALCULATED PROPERTIES

• Acid pKa: 11.788394
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.75598556
• LogD (pH = 7.4): 0.75597024
• Log P: 0.75598603
• Molar Refractivity: 90.8163 cm^3
• Polarizability: 35.790455 Å^3
• Polar Surface Area: 132.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds