[(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl] 2,2,2-trichloroethanimidate

C9H14Cl3NO6 — CID 91098146

IUPAC[(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]1O)C(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl3NO6/c1-17-6-4(15)3(2-14)18-7(5(6)16)19-8(13)9(10,11)12/h3-7,13-16H,2H2,1H3/b13-8+/t3-,4-,5-,6+,7?/m1/s1
InChIKeyVEYSFIUUPVWHJS-BDHOOOQLSA-N
MW338.57 g/mol
LogP-0.20
Rot. Bonds3

About [(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl] 2,2,2-trichloroethanimidate

[(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 91098146) has the molecular formula C9H14Cl3NO6 and a molecular weight of 338.57 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl] 2,2,2-trichloroethanimidate
PubChem CID91098146
Molecular FormulaC9H14Cl3NO6
Molecular Weight338.57 g/mol
Exact Mass336.99
IUPAC Name[(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]1O)C(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl3NO6/c1-17-6-4(15)3(2-14)18-7(5(6)16)19-8(13)9(10,11)12/h3-7,13-16H,2H2,1H3/b13-8+/t3-,4-,5-,6+,7?/m1/s1
InChIKeyVEYSFIUUPVWHJS-BDHOOOQLSA-N
XLogP-0.20
TPSA112.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.57
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
CID 68962828
[(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
[(2R,4S,5R)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 159461994
[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trichloroethanimidate
CID 18657656
actinium;[(2S,4S,5S)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 59046303
[(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,3S,4R,5R,6R)-6-(hydroxymethyl)-4-methoxyoxane-2,3,5-triol
CID 97050066
(3R,4S,5R,6R)-6-(hydroxy(113C)methyl)-4-methoxyoxane-2,3,5-triol
CID 90472763
(2S,3R,4S,5R,6R)-6-(hydroxy(113C)methyl)-4-methoxy(2,3,4,5,6-13C5)oxane-2,3,5-triol
CID 171713800
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-4-methoxyoxane-2,3,5-triol
CID 102594811
4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol
CID 59916946
(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 56611045

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl] 2,2,2-trichloroethanimidate (CID 91098146) is [(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC1O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]1O)C(Cl)(Cl)Cl.
What is the InChIKey of [(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is VEYSFIUUPVWHJS-BDHOOOQLSA-N. The full InChI is InChI=1S/C9H14Cl3NO6/c1-17-6-4(15)3(2-14)18-7(5(6)16)19-8(13)9(10,11)12/h3-7,13-16H,2H2,1H3/b13-8+/t3-,4-,5-,6+,7?/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl] 2,2,2-trichloroethanimidate?
[(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 338.57 g/mol, XLogP of -0.20, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 91098146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).