[(4aR,6S,7R,8R,8aR)-7-azido-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate

C15H28N4O7Si — CID 177447068

IUPAC[(4aR,6S,7R,8R,8aR)-7-azido-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate
SMILESCC1(C)OC[C@H]2O[C@@H](O[N+](=O)[O-])[C@H](N=[N+]=[N-])[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O1
InChIInChI=1S/C15H28N4O7Si/c1-14(2,3)27(6,7)26-12-10(17-18-16)13(25-19(20)21)23-9-8-22-15(4,5)24-11(9)12/h9-13H,8H2,1-7H3/t9-,10-,11-,12-,13+/m1/s1
InChIKeyMADUPPJQPORSMV-VEGXAWMVSA-N
MW404.50 g/mol
LogP3.14
Rot. Bonds5

About [(4aR,6S,7R,8R,8aR)-7-azido-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate

[(4aR,6S,7R,8R,8aR)-7-azido-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate (PubChem CID 177447068) has the molecular formula C15H28N4O7Si and a molecular weight of 404.50 g/mol. Its IUPAC name is [(4aR,6S,7R,8R,8aR)-7-azido-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate.

Molecular Properties

Compound Name[(4aR,6S,7R,8R,8aR)-7-azido-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate
PubChem CID177447068
Molecular FormulaC15H28N4O7Si
Molecular Weight404.50 g/mol
Exact Mass404.17
IUPAC Name[(4aR,6S,7R,8R,8aR)-7-azido-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate
SMILESCC1(C)OC[C@H]2O[C@@H](O[N+](=O)[O-])[C@H](N=[N+]=[N-])[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O1
InChIInChI=1S/C15H28N4O7Si/c1-14(2,3)27(6,7)26-12-10(17-18-16)13(25-19(20)21)23-9-8-22-15(4,5)24-11(9)12/h9-13H,8H2,1-7H3/t9-,10-,11-,12-,13+/m1/s1
InChIKeyMADUPPJQPORSMV-VEGXAWMVSA-N
XLogP3.14
TPSA138.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze [(4aR,6S,7R,8R,8aR)-7-azido-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8R,8aR)-7-azido-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate?
The IUPAC name of [(4aR,6S,7R,8R,8aR)-7-azido-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate (CID 177447068) is [(4aR,6S,7R,8R,8aR)-7-azido-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate.
What is the SMILES notation for [(4aR,6S,7R,8R,8aR)-7-azido-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate?
The canonical SMILES for [(4aR,6S,7R,8R,8aR)-7-azido-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate is CC1(C)OC[C@H]2O[C@@H](O[N+](=O)[O-])[C@H](N=[N+]=[N-])[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O1.
What is the InChIKey of [(4aR,6S,7R,8R,8aR)-7-azido-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate?
The InChIKey is MADUPPJQPORSMV-VEGXAWMVSA-N. The full InChI is InChI=1S/C15H28N4O7Si/c1-14(2,3)27(6,7)26-12-10(17-18-16)13(25-19(20)21)23-9-8-22-15(4,5)24-11(9)12/h9-13H,8H2,1-7H3/t9-,10-,11-,12-,13+/m1/s1.
What are the key properties of [(4aR,6S,7R,8R,8aR)-7-azido-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate?
[(4aR,6S,7R,8R,8aR)-7-azido-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate has a molecular weight of 404.50 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,7R,8R,8aR)-7-azido-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate is sourced from PubChem (CID 177447068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).