[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl] 2,2,2-trichloroethanimidate

C12H20Cl3NO2 — CID 58173896

IUPAC[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H]1OC(CC)[C@H](C)[C@H](C)C1C)C(Cl)(Cl)Cl
InChIInChI=1S/C12H20Cl3NO2/c1-5-9-7(3)6(2)8(4)10(17-9)18-11(16)12(13,14)15/h6-10,16H,5H2,1-4H3/b16-11+/t6-,7+,8?,9?,10-/m0/s1
InChIKeyLYIZVFTUDQHOFF-DURCTGKISA-N
MW316.66 g/mol
LogP4.39
Rot. Bonds2

About [(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl] 2,2,2-trichloroethanimidate

[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 58173896) has the molecular formula C12H20Cl3NO2 and a molecular weight of 316.66 g/mol. Its IUPAC name is [(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl] 2,2,2-trichloroethanimidate
PubChem CID58173896
Molecular FormulaC12H20Cl3NO2
Molecular Weight316.66 g/mol
Exact Mass315.06
IUPAC Name[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H]1OC(CC)[C@H](C)[C@H](C)C1C)C(Cl)(Cl)Cl
InChIInChI=1S/C12H20Cl3NO2/c1-5-9-7(3)6(2)8(4)10(17-9)18-11(16)12(13,14)15/h6-10,16H,5H2,1-4H3/b16-11+/t6-,7+,8?,9?,10-/m0/s1
InChIKeyLYIZVFTUDQHOFF-DURCTGKISA-N
XLogP4.39
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.66
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6-ethyl-3,4,5-trimethyloxan-2-yl) 2,2,2-trichloroethanimidate
CID 54059083
[(5S,6R)-5-[(2S,3R,5R)-6-ethyl-5-[(2S,3R,5R)-6-ethyl-5-[(2R,5S,6R)-6-ethyl-5-[(2R,5S,6R)-6-ethyl-5-[(2S,3R,5R)-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)-3,4-dimethyloxan-2-yl] 2,2,2-trichloroethanimidate
CID 59044669
[(2R,4S,5R)-2-[[(3R,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 58473199
[(2R,4S,5R)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 159461994
actinium;[(2S,4S,5S)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 59046303
[(3R,4S,6R)-5-acetyloxy-4-[(2R,4S,5S)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-methyloxan-2-yl]methyl acetate
CID 69031499
[(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 158289100
[(3S,5S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 122532655
[(2R,3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]oxan-3-yl] benzoate
CID 126705364
[6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 91207981
[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trichloroethanimidate
CID 18657656
[(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 91098146

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl] 2,2,2-trichloroethanimidate (CID 58173896) is [(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@@H]1OC(CC)[C@H](C)[C@H](C)C1C)C(Cl)(Cl)Cl.
What is the InChIKey of [(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is LYIZVFTUDQHOFF-DURCTGKISA-N. The full InChI is InChI=1S/C12H20Cl3NO2/c1-5-9-7(3)6(2)8(4)10(17-9)18-11(16)12(13,14)15/h6-10,16H,5H2,1-4H3/b16-11+/t6-,7+,8?,9?,10-/m0/s1.
What are the key properties of [(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl] 2,2,2-trichloroethanimidate?
[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 316.66 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 58173896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).