[(2R,4aR,7S,8R,8aR)-7-azido-2-phenyl-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate

C22H34N4O7Si — CID 134937463

IUPAC[(2R,4aR,7S,8R,8aR)-7-azido-2-phenyl-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate
SMILESCC(C)[Si](O[C@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@H]2OC(O[N+](=O)[O-])[C@H]1N=[N+]=[N-])(C(C)C)C(C)C
InChIInChI=1S/C22H34N4O7Si/c1-13(2)34(14(3)4,15(5)6)33-20-18(24-25-23)22(32-26(27)28)30-17-12-29-21(31-19(17)20)16-10-8-7-9-11-16/h7-11,13-15,17-22H,12H2,1-6H3/t17-,18+,19-,20-,21-,22?/m1/s1
InChIKeyKVBUNTFDYMJSHC-YGLZHXLNSA-N
MW494.62 g/mol
LogP5.27
Rot. Bonds9

About [(2R,4aR,7S,8R,8aR)-7-azido-2-phenyl-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate

[(2R,4aR,7S,8R,8aR)-7-azido-2-phenyl-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate (PubChem CID 134937463) has the molecular formula C22H34N4O7Si and a molecular weight of 494.62 g/mol. Its IUPAC name is [(2R,4aR,7S,8R,8aR)-7-azido-2-phenyl-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate.

Molecular Properties

Compound Name[(2R,4aR,7S,8R,8aR)-7-azido-2-phenyl-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate
PubChem CID134937463
Molecular FormulaC22H34N4O7Si
Molecular Weight494.62 g/mol
Exact Mass494.22
IUPAC Name[(2R,4aR,7S,8R,8aR)-7-azido-2-phenyl-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate
SMILESCC(C)[Si](O[C@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@H]2OC(O[N+](=O)[O-])[C@H]1N=[N+]=[N-])(C(C)C)C(C)C
InChIInChI=1S/C22H34N4O7Si/c1-13(2)34(14(3)4,15(5)6)33-20-18(24-25-23)22(32-26(27)28)30-17-12-29-21(31-19(17)20)16-10-8-7-9-11-16/h7-11,13-15,17-22H,12H2,1-6H3/t17-,18+,19-,20-,21-,22?/m1/s1
InChIKeyKVBUNTFDYMJSHC-YGLZHXLNSA-N
XLogP5.27
TPSA138.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 55.27
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 [(2R,4aR,7S,8R,8aR)-7-azido-2-phenyl-8-tri(propan-2-yl)silyloxy-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 [(2R,4aR,7S,8R,8aR)-7-azido-2-phenyl-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate?
The IUPAC name of [(2R,4aR,7S,8R,8aR)-7-azido-2-phenyl-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate (CID 134937463) is [(2R,4aR,7S,8R,8aR)-7-azido-2-phenyl-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate.
What is the SMILES notation for [(2R,4aR,7S,8R,8aR)-7-azido-2-phenyl-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate?
The canonical SMILES for [(2R,4aR,7S,8R,8aR)-7-azido-2-phenyl-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate is CC(C)[Si](O[C@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@H]2OC(O[N+](=O)[O-])[C@H]1N=[N+]=[N-])(C(C)C)C(C)C.
What is the InChIKey of [(2R,4aR,7S,8R,8aR)-7-azido-2-phenyl-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate?
The InChIKey is KVBUNTFDYMJSHC-YGLZHXLNSA-N. The full InChI is InChI=1S/C22H34N4O7Si/c1-13(2)34(14(3)4,15(5)6)33-20-18(24-25-23)22(32-26(27)28)30-17-12-29-21(31-19(17)20)16-10-8-7-9-11-16/h7-11,13-15,17-22H,12H2,1-6H3/t17-,18+,19-,20-,21-,22?/m1/s1.
What are the key properties of [(2R,4aR,7S,8R,8aR)-7-azido-2-phenyl-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate?
[(2R,4aR,7S,8R,8aR)-7-azido-2-phenyl-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate has a molecular weight of 494.62 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,7S,8R,8aR)-7-azido-2-phenyl-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate is sourced from PubChem (CID 134937463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).