(1R,2S,3R,4R,5R)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol

C12H23N3O4Si — CID 156777454

IUPAC(1R,2S,3R,4R,5R)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](N=[N+]=[N-])[C@@H]2OC[C@H]1O2
InChIInChI=1S/C12H23N3O4Si/c1-12(2,3)20(4,5)19-10-7-6-17-11(18-7)8(9(10)16)14-15-13/h7-11,16H,6H2,1-5H3/t7-,8-,9-,10-,11-/m1/s1
InChIKeyLIPXIJOALNMOLF-ISUQUUIWSA-N
MW301.42 g/mol
LogP2.17
Rot. Bonds3

About (1R,2S,3R,4R,5R)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol

(1R,2S,3R,4R,5R)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 156777454) has the molecular formula C12H23N3O4Si and a molecular weight of 301.42 g/mol. Its IUPAC name is (1R,2S,3R,4R,5R)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,2S,3R,4R,5R)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID156777454
Molecular FormulaC12H23N3O4Si
Molecular Weight301.42 g/mol
Exact Mass301.15
IUPAC Name(1R,2S,3R,4R,5R)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](N=[N+]=[N-])[C@@H]2OC[C@H]1O2
InChIInChI=1S/C12H23N3O4Si/c1-12(2,3)20(4,5)19-10-7-6-17-11(18-7)8(9(10)16)14-15-13/h7-11,16H,6H2,1-5H3/t7-,8-,9-,10-,11-/m1/s1
InChIKeyLIPXIJOALNMOLF-ISUQUUIWSA-N
XLogP2.17
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,5R)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,2S,3R,4R,5R)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 156777454) is (1R,2S,3R,4R,5R)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,2S,3R,4R,5R)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,2S,3R,4R,5R)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol is CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](N=[N+]=[N-])[C@@H]2OC[C@H]1O2.
What is the InChIKey of (1R,2S,3R,4R,5R)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is LIPXIJOALNMOLF-ISUQUUIWSA-N. The full InChI is InChI=1S/C12H23N3O4Si/c1-12(2,3)20(4,5)19-10-7-6-17-11(18-7)8(9(10)16)14-15-13/h7-11,16H,6H2,1-5H3/t7-,8-,9-,10-,11-/m1/s1.
What are the key properties of (1R,2S,3R,4R,5R)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(1R,2S,3R,4R,5R)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 301.42 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,5R)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 156777454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).