[(3R,4S,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,2,2-trichloroethanimidate

C24H30Cl3NO6Si — CID 90945674

IUPAC[(3R,4S,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@H]1C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)C(Cl)(Cl)Cl
InChIInChI=1S/C24H30Cl3NO6Si/c1-23(2,3)35(15-10-6-4-7-11-15,16-12-8-5-9-13-16)34-21-20(33-22(28)24(25,26)27)19(31)18(30)17(14-29)32-21/h4-13,17-21,28-31H,14H2,1-3H3/b28-22+/t17-,18-,19+,20-,21?/m1/s1
InChIKeyVEOZMYQYWPJKRS-IKJOQGPYSA-N
MW562.95 g/mol
LogP2.73
Rot. Bonds6

About [(3R,4S,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,2,2-trichloroethanimidate

[(3R,4S,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,2,2-trichloroethanimidate (PubChem CID 90945674) has the molecular formula C24H30Cl3NO6Si and a molecular weight of 562.95 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,2,2-trichloroethanimidate
PubChem CID90945674
Molecular FormulaC24H30Cl3NO6Si
Molecular Weight562.95 g/mol
Exact Mass561.09
IUPAC Name[(3R,4S,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@H]1C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)C(Cl)(Cl)Cl
InChIInChI=1S/C24H30Cl3NO6Si/c1-23(2,3)35(15-10-6-4-7-11-15,16-12-8-5-9-13-16)34-21-20(33-22(28)24(25,26)27)19(31)18(30)17(14-29)32-21/h4-13,17-21,28-31H,14H2,1-3H3/b28-22+/t17-,18-,19+,20-,21?/m1/s1
InChIKeyVEOZMYQYWPJKRS-IKJOQGPYSA-N
XLogP2.73
TPSA112.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.95
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

Analyze [(3R,4S,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,2,2-trichloroethanimidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(3R,4S,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,2,2-trichloroethanimidate (CID 90945674) is [(3R,4S,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(3R,4S,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(3R,4S,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@H]1C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)C(Cl)(Cl)Cl.
What is the InChIKey of [(3R,4S,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,2,2-trichloroethanimidate?
The InChIKey is VEOZMYQYWPJKRS-IKJOQGPYSA-N. The full InChI is InChI=1S/C24H30Cl3NO6Si/c1-23(2,3)35(15-10-6-4-7-11-15,16-12-8-5-9-13-16)34-21-20(33-22(28)24(25,26)27)19(31)18(30)17(14-29)32-21/h4-13,17-21,28-31H,14H2,1-3H3/b28-22+/t17-,18-,19+,20-,21?/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,2,2-trichloroethanimidate?
[(3R,4S,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,2,2-trichloroethanimidate has a molecular weight of 562.95 g/mol, XLogP of 2.73, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 90945674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).