[(2S,3S,6R)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate

C9H12Cl3NO3 — CID 11011679

IUPAC[(2S,3S,6R)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@H]1C=C[C@H](OC)O[C@H]1C)C(Cl)(Cl)Cl
InChIInChI=1S/C9H12Cl3NO3/c1-5-6(3-4-7(14-2)15-5)16-8(13)9(10,11)12/h3-7,13H,1-2H3/b13-8+/t5-,6-,7+/m0/s1
InChIKeyLQIKIZJSYJBKON-KQAOXFJXSA-N
MW288.56 g/mol
LogP2.67
Rot. Bonds2

About [(2S,3S,6R)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate

[(2S,3S,6R)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate (PubChem CID 11011679) has the molecular formula C9H12Cl3NO3 and a molecular weight of 288.56 g/mol. Its IUPAC name is [(2S,3S,6R)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(2S,3S,6R)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate
PubChem CID11011679
Molecular FormulaC9H12Cl3NO3
Molecular Weight288.56 g/mol
Exact Mass286.99
IUPAC Name[(2S,3S,6R)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@H]1C=C[C@H](OC)O[C@H]1C)C(Cl)(Cl)Cl
InChIInChI=1S/C9H12Cl3NO3/c1-5-6(3-4-7(14-2)15-5)16-8(13)9(10,11)12/h3-7,13H,1-2H3/b13-8+/t5-,6-,7+/m0/s1
InChIKeyLQIKIZJSYJBKON-KQAOXFJXSA-N
XLogP2.67
TPSA51.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.56
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[(E)-5-(1,3-dioxolan-2-yl)pent-2-enyl] 2,2,2-trichloroethanimidate
CID 11301119
[(E,4S)-4-(methoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate
CID 11346828
[(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate
CID 15738403
[(E,4R)-4-(methoxymethoxy)hex-2-enyl] 2,2,2-trichloroethanimidate
CID 16128126
[(E,1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate
CID 135048094
[3,5-dibutoxy-6-(butoxymethyl)-3,6-dihydro-2H-pyran-2-yl] 2,2,2-trichloroethanimidate
CID 68259964
[(2R)-2-(2,2,2-trichloroethanimidoyl)oxy-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 91204764
3,6-dihydro-2H-pyran-2-yl 2,2,2-trichloroethanimidate
CID 123177867
[(6R)-2-(2,2,2-trichloroethanimidoyl)oxy-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 123658172
[(E,4S)-4-(2-methoxyethoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate
CID 11186688
[(2S,3R,6R)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate
CID 11833084
(2-methoxy-6-methyl-3,6-dihydro-2H-pyran-3-yl) 2,2,2-trichloroethanimidate
CID 12897802

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6R)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(2S,3S,6R)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate (CID 11011679) is [(2S,3S,6R)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(2S,3S,6R)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(2S,3S,6R)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@H]1C=C[C@H](OC)O[C@H]1C)C(Cl)(Cl)Cl.
What is the InChIKey of [(2S,3S,6R)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate?
The InChIKey is LQIKIZJSYJBKON-KQAOXFJXSA-N. The full InChI is InChI=1S/C9H12Cl3NO3/c1-5-6(3-4-7(14-2)15-5)16-8(13)9(10,11)12/h3-7,13H,1-2H3/b13-8+/t5-,6-,7+/m0/s1.
What are the key properties of [(2S,3S,6R)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate?
[(2S,3S,6R)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate has a molecular weight of 288.56 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6R)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 11011679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).