[(2R,4S,5R)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl] 2,2,2-trichloroethanimidate

C13H20Cl3NO4 — CID 159461994

IUPAC[(2R,4S,5R)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@H]1OC(CC)[C@@H](C)[C@H](OCC=C)C1O)C(Cl)(Cl)Cl
InChIInChI=1S/C13H20Cl3NO4/c1-4-6-19-10-7(3)8(5-2)20-11(9(10)18)21-12(17)13(14,15)16/h4,7-11,17-18H,1,5-6H2,2-3H3/b17-12+/t7-,8?,9?,10+,11-/m1/s1
InChIKeyGMKFWZUBGOAIPL-BKWIEXFESA-N
MW360.67 g/mol
LogP3.05
Rot. Bonds5

About [(2R,4S,5R)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl] 2,2,2-trichloroethanimidate

[(2R,4S,5R)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 159461994) has the molecular formula C13H20Cl3NO4 and a molecular weight of 360.67 g/mol. Its IUPAC name is [(2R,4S,5R)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(2R,4S,5R)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl] 2,2,2-trichloroethanimidate
PubChem CID159461994
Molecular FormulaC13H20Cl3NO4
Molecular Weight360.67 g/mol
Exact Mass359.05
IUPAC Name[(2R,4S,5R)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@H]1OC(CC)[C@@H](C)[C@H](OCC=C)C1O)C(Cl)(Cl)Cl
InChIInChI=1S/C13H20Cl3NO4/c1-4-6-19-10-7(3)8(5-2)20-11(9(10)18)21-12(17)13(14,15)16/h4,7-11,17-18H,1,5-6H2,2-3H3/b17-12+/t7-,8?,9?,10+,11-/m1/s1
InChIKeyGMKFWZUBGOAIPL-BKWIEXFESA-N
XLogP3.05
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.67
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

actinium;[(2S,4S,5S)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 59046303
(6-ethyl-3,4,5-trimethyloxan-2-yl) 2,2,2-trichloroethanimidate
CID 54059083
[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl] 2,2,2-trichloroethanimidate
CID 58173896
(2S,4S,5S)-6-ethyl-4-[(2S,4S,5S)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl]oxy-2,5-dimethyloxan-3-ol
CID 59046317
[(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 91098146
[(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
[(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,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-4-prop-2-enoxyoxan-2-yl]methyl acetate
CID 101228575
[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trichloroethanimidate
CID 18657656
[(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
[(2R,3R,4R,5S)-3,4-bis[(2-deuterioacetyl)oxy]-5-hydroxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 2-deuterioacetate
CID 142704307
[(2S,3R,4S,5R,6R)-5-acetyloxy-2-(formyloxymethyl)-3-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate
CID 126497876

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(2R,4S,5R)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl] 2,2,2-trichloroethanimidate (CID 159461994) is [(2R,4S,5R)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(2R,4S,5R)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(2R,4S,5R)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@H]1OC(CC)[C@@H](C)[C@H](OCC=C)C1O)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,4S,5R)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is GMKFWZUBGOAIPL-BKWIEXFESA-N. The full InChI is InChI=1S/C13H20Cl3NO4/c1-4-6-19-10-7(3)8(5-2)20-11(9(10)18)21-12(17)13(14,15)16/h4,7-11,17-18H,1,5-6H2,2-3H3/b17-12+/t7-,8?,9?,10+,11-/m1/s1.
What are the key properties of [(2R,4S,5R)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl] 2,2,2-trichloroethanimidate?
[(2R,4S,5R)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 360.67 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 159461994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).