[(2R,3S,6S)-6-methoxy-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate

C10H14Cl3NO3 — CID 23254145

IUPAC[(2R,3S,6S)-6-methoxy-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@H]1C(C)=C[C@@H](OC)O[C@@H]1C)C(Cl)(Cl)Cl
InChIInChI=1S/C10H14Cl3NO3/c1-5-4-7(15-3)16-6(2)8(5)17-9(14)10(11,12)13/h4,6-8,14H,1-3H3/b14-9+/t6-,7+,8+/m1/s1
InChIKeyDDMWLICOVCWJLK-LOHBHGLESA-N
MW302.59 g/mol
LogP3.06
Rot. Bonds2

About [(2R,3S,6S)-6-methoxy-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate

[(2R,3S,6S)-6-methoxy-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate (PubChem CID 23254145) has the molecular formula C10H14Cl3NO3 and a molecular weight of 302.59 g/mol. Its IUPAC name is [(2R,3S,6S)-6-methoxy-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(2R,3S,6S)-6-methoxy-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate
PubChem CID23254145
Molecular FormulaC10H14Cl3NO3
Molecular Weight302.59 g/mol
Exact Mass301.00
IUPAC Name[(2R,3S,6S)-6-methoxy-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@H]1C(C)=C[C@@H](OC)O[C@@H]1C)C(Cl)(Cl)Cl
InChIInChI=1S/C10H14Cl3NO3/c1-5-4-7(15-3)16-6(2)8(5)17-9(14)10(11,12)13/h4,6-8,14H,1-3H3/b14-9+/t6-,7+,8+/m1/s1
InChIKeyDDMWLICOVCWJLK-LOHBHGLESA-N
XLogP3.06
TPSA51.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.59
LogP ≤ 53.06
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

[(Z,3S,4S)-3-(methoxymethoxy)-2,6-dimethyldec-5-en-4-yl] 2,2,2-trichloroethanimidate
CID 11784067
[(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate
CID 15738403
[(Z,3S,4S)-3-(methoxymethoxy)-2,6-dimethyloct-5-en-4-yl] 2,2,2-trichloroethanimidate
CID 134870589
[(E,3S,4S)-3-(methoxymethoxy)-2,6-dimethyldec-5-en-4-yl] 2,2,2-trichloroethanimidate
CID 134870602
[(E,1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate
CID 135048094
[(2S,3S,6R)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate
CID 11011679
[(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
[(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-2-enyl] 2,2,2-trichloroethanimidate
CID 60203593
[(2E,4R)-4-(methoxymethoxy)octa-2,7-dienyl] 2,2,2-trichloroethanimidate
CID 102297139
[(1S,5R)-5-(methoxymethoxy)cyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate
CID 102297141
[(1R,5R)-5-(methoxymethoxy)cyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate
CID 102297142

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-6-methoxy-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(2R,3S,6S)-6-methoxy-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate (CID 23254145) is [(2R,3S,6S)-6-methoxy-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(2R,3S,6S)-6-methoxy-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(2R,3S,6S)-6-methoxy-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@H]1C(C)=C[C@@H](OC)O[C@@H]1C)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3S,6S)-6-methoxy-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate?
The InChIKey is DDMWLICOVCWJLK-LOHBHGLESA-N. The full InChI is InChI=1S/C10H14Cl3NO3/c1-5-4-7(15-3)16-6(2)8(5)17-9(14)10(11,12)13/h4,6-8,14H,1-3H3/b14-9+/t6-,7+,8+/m1/s1.
What are the key properties of [(2R,3S,6S)-6-methoxy-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate?
[(2R,3S,6S)-6-methoxy-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate has a molecular weight of 302.59 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-6-methoxy-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 23254145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).