4-[[(4aR,6S,7S,8R,8aR)-7-acetamido-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-N-hydroxybenzeneamine oxide

C17H24N2O8 — CID 163165465

About 4-[[(4aR,6S,7S,8R,8aR)-7-acetamido-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-N-hydroxybenzeneamine oxide

4-[[(4aR,6S,7S,8R,8aR)-7-acetamido-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-N-hydroxybenzeneamine oxide (PubChem CID 163165465) has the molecular formula C17H24N2O8 and a molecular weight of 384.39 g/mol. Its IUPAC name is 4-[[(4aR,6S,7S,8R,8aR)-7-acetamido-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-N-hydroxybenzeneamine oxide.

Molecular Properties

• Compound Name: 4-[[(4aR,6S,7S,8R,8aR)-7-acetamido-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-N-hydroxybenzeneamine oxide
• PubChem CID: 163165465
• Molecular Formula: C17H24N2O8
• Molecular Weight: 384.39 g/mol
• Exact Mass: 384.15
• IUPAC Name: 4-[[(4aR,6S,7S,8R,8aR)-7-acetamido-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-N-hydroxybenzeneamine oxide
• SMILES: CC(=O)N[C@@H]1[C@H](Oc2ccc([NH+]([O-])O)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O
• InChI: InChI=1S/C17H24N2O8/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/h4-7,12-16,19,21-22H,8H2,1-3H3,(H,18,20)/t12-,13+,14-,15+,16-/m1/s1
• InChIKey: SNYYVFIMHKCTNV-DGADGQDISA-N
• XLogP: -0.79
• TPSA: 133.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.39
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(4aR,6S,7S,8R,8aR)-7-acetamido-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-N-hydroxybenzeneamine oxide?

The IUPAC name of 4-[[(4aR,6S,7S,8R,8aR)-7-acetamido-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-N-hydroxybenzeneamine oxide (CID 163165465) is 4-[[(4aR,6S,7S,8R,8aR)-7-acetamido-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-N-hydroxybenzeneamine oxide.

What is the SMILES notation for 4-[[(4aR,6S,7S,8R,8aR)-7-acetamido-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-N-hydroxybenzeneamine oxide?

The canonical SMILES for 4-[[(4aR,6S,7S,8R,8aR)-7-acetamido-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-N-hydroxybenzeneamine oxide is CC(=O)N[C@@H]1[C@H](Oc2ccc([NH+]([O-])O)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O.

What is the InChIKey of 4-[[(4aR,6S,7S,8R,8aR)-7-acetamido-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-N-hydroxybenzeneamine oxide?

The InChIKey is SNYYVFIMHKCTNV-DGADGQDISA-N. The full InChI is InChI=1S/C17H24N2O8/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/h4-7,12-16,19,21-22H,8H2,1-3H3,(H,18,20)/t12-,13+,14-,15+,16-/m1/s1.

What are the key properties of 4-[[(4aR,6S,7S,8R,8aR)-7-acetamido-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-N-hydroxybenzeneamine oxide?

4-[[(4aR,6S,7S,8R,8aR)-7-acetamido-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-N-hydroxybenzeneamine oxide has a molecular weight of 384.39 g/mol, XLogP of -0.79, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4aR,6S,7S,8R,8aR)-7-acetamido-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163165465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).