[(2R,3R,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl 2-chloroacetate

C18H31ClF3NO7Si — CID 71682100

IUPAC[(2R,3R,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl 2-chloroacetate
SMILESCC(C)C(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COC(=O)CCl)[C@H](O)[C@H](O)[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C18H31ClF3NO7Si/c1-9(2)17(3,4)31(5,6)30-15-12(23-16(27)18(20,21)22)14(26)13(25)10(29-15)8-28-11(24)7-19/h9-10,12-15,25-26H,7-8H2,1-6H3,(H,23,27)/t10-,12-,13+,14-,15+/m1/s1
InChIKeyNRGSCZFWVUWMKM-LFHLZQBKSA-N
MW493.98 g/mol
LogP1.92
Rot. Bonds8

About [(2R,3R,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl 2-chloroacetate

[(2R,3R,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl 2-chloroacetate (PubChem CID 71682100) has the molecular formula C18H31ClF3NO7Si and a molecular weight of 493.98 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl 2-chloroacetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl 2-chloroacetate
PubChem CID71682100
Molecular FormulaC18H31ClF3NO7Si
Molecular Weight493.98 g/mol
Exact Mass493.15
IUPAC Name[(2R,3R,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl 2-chloroacetate
SMILESCC(C)C(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COC(=O)CCl)[C@H](O)[C@H](O)[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C18H31ClF3NO7Si/c1-9(2)17(3,4)31(5,6)30-15-12(23-16(27)18(20,21)22)14(26)13(25)10(29-15)8-28-11(24)7-19/h9-10,12-15,25-26H,7-8H2,1-6H3,(H,23,27)/t10-,12-,13+,14-,15+/m1/s1
InChIKeyNRGSCZFWVUWMKM-LFHLZQBKSA-N
XLogP1.92
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.98
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl 2-chloroacetate?
The IUPAC name of [(2R,3R,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl 2-chloroacetate (CID 71682100) is [(2R,3R,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl 2-chloroacetate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl 2-chloroacetate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl 2-chloroacetate is CC(C)C(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COC(=O)CCl)[C@H](O)[C@H](O)[C@H]1NC(=O)C(F)(F)F.
What is the InChIKey of [(2R,3R,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl 2-chloroacetate?
The InChIKey is NRGSCZFWVUWMKM-LFHLZQBKSA-N. The full InChI is InChI=1S/C18H31ClF3NO7Si/c1-9(2)17(3,4)31(5,6)30-15-12(23-16(27)18(20,21)22)14(26)13(25)10(29-15)8-28-11(24)7-19/h9-10,12-15,25-26H,7-8H2,1-6H3,(H,23,27)/t10-,12-,13+,14-,15+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl 2-chloroacetate?
[(2R,3R,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl 2-chloroacetate has a molecular weight of 493.98 g/mol, XLogP of 1.92, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,4-dihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl 2-chloroacetate is sourced from PubChem (CID 71682100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).