(2R,4S,5S,6R)-4-azido-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-one

C12H22BrN3O3Si — CID 11360512

IUPAC(2R,4S,5S,6R)-4-azido-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-one
SMILESC[C@H]1O[C@H](Br)C(=O)[C@@H](N=[N+]=[N-])[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C12H22BrN3O3Si/c1-7-10(19-20(5,6)12(2,3)4)8(15-16-14)9(17)11(13)18-7/h7-8,10-11H,1-6H3/t7-,8-,10-,11+/m1/s1
InChIKeyNBEXGOABVISQPO-OYBPUVFXSA-N
MW364.32 g/mol
LogP3.76
Rot. Bonds3

About (2R,4S,5S,6R)-4-azido-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-one

(2R,4S,5S,6R)-4-azido-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-one (PubChem CID 11360512) has the molecular formula C12H22BrN3O3Si and a molecular weight of 364.32 g/mol. Its IUPAC name is (2R,4S,5S,6R)-4-azido-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-one.

Molecular Properties

Compound Name(2R,4S,5S,6R)-4-azido-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-one
PubChem CID11360512
Molecular FormulaC12H22BrN3O3Si
Molecular Weight364.32 g/mol
Exact Mass363.06
IUPAC Name(2R,4S,5S,6R)-4-azido-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-one
SMILESC[C@H]1O[C@H](Br)C(=O)[C@@H](N=[N+]=[N-])[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C12H22BrN3O3Si/c1-7-10(19-20(5,6)12(2,3)4)8(15-16-14)9(17)11(13)18-7/h7-8,10-11H,1-6H3/t7-,8-,10-,11+/m1/s1
InChIKeyNBEXGOABVISQPO-OYBPUVFXSA-N
XLogP3.76
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,6R)-4-azido-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-one?
The IUPAC name of (2R,4S,5S,6R)-4-azido-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-one (CID 11360512) is (2R,4S,5S,6R)-4-azido-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-one.
What is the SMILES notation for (2R,4S,5S,6R)-4-azido-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-one?
The canonical SMILES for (2R,4S,5S,6R)-4-azido-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-one is C[C@H]1O[C@H](Br)C(=O)[C@@H](N=[N+]=[N-])[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,4S,5S,6R)-4-azido-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-one?
The InChIKey is NBEXGOABVISQPO-OYBPUVFXSA-N. The full InChI is InChI=1S/C12H22BrN3O3Si/c1-7-10(19-20(5,6)12(2,3)4)8(15-16-14)9(17)11(13)18-7/h7-8,10-11H,1-6H3/t7-,8-,10-,11+/m1/s1.
What are the key properties of (2R,4S,5S,6R)-4-azido-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-one?
(2R,4S,5S,6R)-4-azido-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-one has a molecular weight of 364.32 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S,6R)-4-azido-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-one is sourced from PubChem (CID 11360512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).