[(3aR,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane

C13H23N3O3Si — CID 101143744

IUPAC[(3aR,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@@H]2OCO[C@@H]2C=C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C13H23N3O3Si/c1-13(2,3)20(4,5)19-11-9(15-16-14)6-7-10-12(11)18-8-17-10/h6-7,9-12H,8H2,1-5H3/t9-,10-,11-,12-/m1/s1
InChIKeyAAJIMWOEQRCOQX-DDHJBXDOSA-N
MW297.43 g/mol
LogP3.37
Rot. Bonds3

About [(3aR,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane

[(3aR,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 101143744) has the molecular formula C13H23N3O3Si and a molecular weight of 297.43 g/mol. Its IUPAC name is [(3aR,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3aR,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID101143744
Molecular FormulaC13H23N3O3Si
Molecular Weight297.43 g/mol
Exact Mass297.15
IUPAC Name[(3aR,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@@H]2OCO[C@@H]2C=C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C13H23N3O3Si/c1-13(2,3)20(4,5)19-11-9(15-16-14)6-7-10-12(11)18-8-17-10/h6-7,9-12H,8H2,1-5H3/t9-,10-,11-,12-/m1/s1
InChIKeyAAJIMWOEQRCOQX-DDHJBXDOSA-N
XLogP3.37
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3aR,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane (CID 101143744) is [(3aR,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3aR,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3aR,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@H]1[C@@H]2OCO[C@@H]2C=C[C@H]1N=[N+]=[N-].
What is the InChIKey of [(3aR,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is AAJIMWOEQRCOQX-DDHJBXDOSA-N. The full InChI is InChI=1S/C13H23N3O3Si/c1-13(2,3)20(4,5)19-11-9(15-16-14)6-7-10-12(11)18-8-17-10/h6-7,9-12H,8H2,1-5H3/t9-,10-,11-,12-/m1/s1.
What are the key properties of [(3aR,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane?
[(3aR,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 297.43 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5R,7aR)-5-azido-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 101143744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).