[(2R)-2-(2,2,2-trichloroethanimidoyl)oxy-3,6-dihydro-2H-pyran-6-yl]methyl acetate

C10H12Cl3NO4 — CID 91204764

IUPAC[(2R)-2-(2,2,2-trichloroethanimidoyl)oxy-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILES[H]/N=C(/O[C@@H]1CC=CC(COC(C)=O)O1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H12Cl3NO4/c1-6(15)16-5-7-3-2-4-8(17-7)18-9(14)10(11,12)13/h2-3,7-8,14H,4-5H2,1H3/b14-9+/t7?,8-/m1/s1
InChIKeyRVWYIBSWLAVNJO-WNLTWHIWSA-N
MW316.57 g/mol
LogP2.58
Rot. Bonds3

About [(2R)-2-(2,2,2-trichloroethanimidoyl)oxy-3,6-dihydro-2H-pyran-6-yl]methyl acetate

[(2R)-2-(2,2,2-trichloroethanimidoyl)oxy-3,6-dihydro-2H-pyran-6-yl]methyl acetate (PubChem CID 91204764) has the molecular formula C10H12Cl3NO4 and a molecular weight of 316.57 g/mol. Its IUPAC name is [(2R)-2-(2,2,2-trichloroethanimidoyl)oxy-3,6-dihydro-2H-pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[(2R)-2-(2,2,2-trichloroethanimidoyl)oxy-3,6-dihydro-2H-pyran-6-yl]methyl acetate
PubChem CID91204764
Molecular FormulaC10H12Cl3NO4
Molecular Weight316.57 g/mol
Exact Mass314.98
IUPAC Name[(2R)-2-(2,2,2-trichloroethanimidoyl)oxy-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILES[H]/N=C(/O[C@@H]1CC=CC(COC(C)=O)O1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H12Cl3NO4/c1-6(15)16-5-7-3-2-4-8(17-7)18-9(14)10(11,12)13/h2-3,7-8,14H,4-5H2,1H3/b14-9+/t7?,8-/m1/s1
InChIKeyRVWYIBSWLAVNJO-WNLTWHIWSA-N
XLogP2.58
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.57
LogP ≤ 52.58
H-Bond Donors ≤ 51
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

[(6R)-2-(2,2,2-trichloroethanimidoyl)oxy-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 123658172
[(2S,3S,6R)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate
CID 11011679
[(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
[(2R,3R)-2-methyl-6-oxo-2,3-dihydropyran-3-yl] 2,2,2-trichloroethanimidate
CID 46217287
[(2R,3S)-2-methyl-6-oxo-2,3-dihydropyran-3-yl] 2,2,2-trichloroethanimidate
CID 46217288

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(2,2,2-trichloroethanimidoyl)oxy-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The IUPAC name of [(2R)-2-(2,2,2-trichloroethanimidoyl)oxy-3,6-dihydro-2H-pyran-6-yl]methyl acetate (CID 91204764) is [(2R)-2-(2,2,2-trichloroethanimidoyl)oxy-3,6-dihydro-2H-pyran-6-yl]methyl acetate.
What is the SMILES notation for [(2R)-2-(2,2,2-trichloroethanimidoyl)oxy-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The canonical SMILES for [(2R)-2-(2,2,2-trichloroethanimidoyl)oxy-3,6-dihydro-2H-pyran-6-yl]methyl acetate is [H]/N=C(/O[C@@H]1CC=CC(COC(C)=O)O1)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R)-2-(2,2,2-trichloroethanimidoyl)oxy-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The InChIKey is RVWYIBSWLAVNJO-WNLTWHIWSA-N. The full InChI is InChI=1S/C10H12Cl3NO4/c1-6(15)16-5-7-3-2-4-8(17-7)18-9(14)10(11,12)13/h2-3,7-8,14H,4-5H2,1H3/b14-9+/t7?,8-/m1/s1.
What are the key properties of [(2R)-2-(2,2,2-trichloroethanimidoyl)oxy-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
[(2R)-2-(2,2,2-trichloroethanimidoyl)oxy-3,6-dihydro-2H-pyran-6-yl]methyl acetate has a molecular weight of 316.57 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(2,2,2-trichloroethanimidoyl)oxy-3,6-dihydro-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 91204764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).