[(2R,3R,4S,5R,6R)-4-acetyloxy-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

C18H29BrCl3NO7Si — CID 10962965

About [(2R,3R,4S,5R,6R)-4-acetyloxy-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-4-acetyloxy-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (PubChem CID 10962965) has the molecular formula C18H29BrCl3NO7Si and a molecular weight of 585.78 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4-acetyloxy-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-4-acetyloxy-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
• PubChem CID: 10962965
• Molecular Formula: C18H29BrCl3NO7Si
• Molecular Weight: 585.78 g/mol
• Exact Mass: 583.00
• IUPAC Name: [(2R,3R,4S,5R,6R)-4-acetyloxy-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
• SMILES: [H]/N=C(/O[C@H]1O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(C)=O)[C@H]1Br)C(Cl)(Cl)Cl
• InChI: InChI=1S/C18H29BrCl3NO7Si/c1-9(24)26-8-11-13(30-31(6,7)17(3,4)5)14(27-10(2)25)12(19)15(28-11)29-16(23)18(20,21)22/h11-15,23H,8H2,1-7H3/b23-16+/t11-,12-,13-,14-,15-/m1/s1
• InChIKey: OAUAHOVVSFCQIC-WMJLTLEKSA-N
• XLogP: 4.72
• TPSA: 104.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.78
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4-acetyloxy-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-4-acetyloxy-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (CID 10962965) is [(2R,3R,4S,5R,6R)-4-acetyloxy-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-4-acetyloxy-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-4-acetyloxy-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is [H]/N=C(/O[C@H]1O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(C)=O)[C@H]1Br)C(Cl)(Cl)Cl.

What is the InChIKey of [(2R,3R,4S,5R,6R)-4-acetyloxy-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?

The InChIKey is OAUAHOVVSFCQIC-WMJLTLEKSA-N. The full InChI is InChI=1S/C18H29BrCl3NO7Si/c1-9(24)26-8-11-13(30-31(6,7)17(3,4)5)14(27-10(2)25)12(19)15(28-11)29-16(23)18(20,21)22/h11-15,23H,8H2,1-7H3/b23-16+/t11-,12-,13-,14-,15-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-4-acetyloxy-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-4-acetyloxy-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate has a molecular weight of 585.78 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-4-acetyloxy-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10962965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).