[(4aR,7S,8R,8aS)-7-azido-2,2-ditert-butyl-6-nitrooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate

C16H28N4O8Si — CID 11362490

IUPAC[(4aR,7S,8R,8aS)-7-azido-2,2-ditert-butyl-6-nitrooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2OC(O[N+](=O)[O-])[C@H]1N=[N+]=[N-]
InChIInChI=1S/C16H28N4O8Si/c1-9(21)25-13-11(18-19-17)14(27-20(22)23)26-10-8-24-29(15(2,3)4,16(5,6)7)28-12(10)13/h10-14H,8H2,1-7H3/t10-,11+,12-,13-,14?/m1/s1
InChIKeyVBDOSUIZVJQCME-DYPLGBCKSA-N
MW432.51 g/mol
LogP2.99
Rot. Bonds4

About [(4aR,7S,8R,8aS)-7-azido-2,2-ditert-butyl-6-nitrooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate

[(4aR,7S,8R,8aS)-7-azido-2,2-ditert-butyl-6-nitrooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate (PubChem CID 11362490) has the molecular formula C16H28N4O8Si and a molecular weight of 432.51 g/mol. Its IUPAC name is [(4aR,7S,8R,8aS)-7-azido-2,2-ditert-butyl-6-nitrooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate.

Molecular Properties

Compound Name[(4aR,7S,8R,8aS)-7-azido-2,2-ditert-butyl-6-nitrooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
PubChem CID11362490
Molecular FormulaC16H28N4O8Si
Molecular Weight432.51 g/mol
Exact Mass432.17
IUPAC Name[(4aR,7S,8R,8aS)-7-azido-2,2-ditert-butyl-6-nitrooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2OC(O[N+](=O)[O-])[C@H]1N=[N+]=[N-]
InChIInChI=1S/C16H28N4O8Si/c1-9(21)25-13-11(18-19-17)14(27-20(22)23)26-10-8-24-29(15(2,3)4,16(5,6)7)28-12(10)13/h10-14H,8H2,1-7H3/t10-,11+,12-,13-,14?/m1/s1
InChIKeyVBDOSUIZVJQCME-DYPLGBCKSA-N
XLogP2.99
TPSA155.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7S,8R,8aS)-7-azido-2,2-ditert-butyl-6-nitrooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate?
The IUPAC name of [(4aR,7S,8R,8aS)-7-azido-2,2-ditert-butyl-6-nitrooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate (CID 11362490) is [(4aR,7S,8R,8aS)-7-azido-2,2-ditert-butyl-6-nitrooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate.
What is the SMILES notation for [(4aR,7S,8R,8aS)-7-azido-2,2-ditert-butyl-6-nitrooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate?
The canonical SMILES for [(4aR,7S,8R,8aS)-7-azido-2,2-ditert-butyl-6-nitrooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate is CC(=O)O[C@H]1[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2OC(O[N+](=O)[O-])[C@H]1N=[N+]=[N-].
What is the InChIKey of [(4aR,7S,8R,8aS)-7-azido-2,2-ditert-butyl-6-nitrooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate?
The InChIKey is VBDOSUIZVJQCME-DYPLGBCKSA-N. The full InChI is InChI=1S/C16H28N4O8Si/c1-9(21)25-13-11(18-19-17)14(27-20(22)23)26-10-8-24-29(15(2,3)4,16(5,6)7)28-12(10)13/h10-14H,8H2,1-7H3/t10-,11+,12-,13-,14?/m1/s1.
What are the key properties of [(4aR,7S,8R,8aS)-7-azido-2,2-ditert-butyl-6-nitrooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate?
[(4aR,7S,8R,8aS)-7-azido-2,2-ditert-butyl-6-nitrooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate has a molecular weight of 432.51 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7S,8R,8aS)-7-azido-2,2-ditert-butyl-6-nitrooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate is sourced from PubChem (CID 11362490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).