[(3aR,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane

C15H26ClN3O3Si — CID 10361134

IUPAC[(3aR,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](N=[N+]=[N-])C=C(Cl)[C@H]2O1
InChIInChI=1S/C15H26ClN3O3Si/c1-14(2,3)23(6,7)22-12-10(18-19-17)8-9(16)11-13(12)21-15(4,5)20-11/h8,10-13H,1-7H3/t10-,11+,12+,13+/m0/s1
InChIKeyXDMNQZXIQUUENJ-UMSGYPCISA-N
MW359.93 g/mol
LogP4.71
Rot. Bonds3

About [(3aR,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane

[(3aR,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10361134) has the molecular formula C15H26ClN3O3Si and a molecular weight of 359.93 g/mol. Its IUPAC name is [(3aR,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3aR,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID10361134
Molecular FormulaC15H26ClN3O3Si
Molecular Weight359.93 g/mol
Exact Mass359.14
IUPAC Name[(3aR,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](N=[N+]=[N-])C=C(Cl)[C@H]2O1
InChIInChI=1S/C15H26ClN3O3Si/c1-14(2,3)23(6,7)22-12-10(18-19-17)8-9(16)11-13(12)21-15(4,5)20-11/h8,10-13H,1-7H3/t10-,11+,12+,13+/m0/s1
InChIKeyXDMNQZXIQUUENJ-UMSGYPCISA-N
XLogP4.71
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.93
LogP ≤ 54.71
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3aR,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane (CID 10361134) is [(3aR,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3aR,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3aR,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane is CC1(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](N=[N+]=[N-])C=C(Cl)[C@H]2O1.
What is the InChIKey of [(3aR,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is XDMNQZXIQUUENJ-UMSGYPCISA-N. The full InChI is InChI=1S/C15H26ClN3O3Si/c1-14(2,3)23(6,7)22-12-10(18-19-17)8-9(16)11-13(12)21-15(4,5)20-11/h8,10-13H,1-7H3/t10-,11+,12+,13+/m0/s1.
What are the key properties of [(3aR,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane?
[(3aR,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 359.93 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10361134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).