[(2R,3R,4S,5S,6R)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate

C10H14Cl3NO7 — CID 69461362

IUPAC[(2R,3R,4S,5S,6R)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@]1(C(C)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(Cl)(Cl)Cl
InChIInChI=1S/C10H14Cl3NO7/c1-3(16)9(21-8(14)10(11,12)13)7(19)6(18)5(17)4(2-15)20-9/h4-7,14-15,17-19H,2H2,1H3/b14-8+/t4-,5-,6+,7-,9+/m1/s1
InChIKeyJYMSLYWSORJIFZ-KFGQAYDMSA-N
MW366.58 g/mol
LogP-0.89
Rot. Bonds3

About [(2R,3R,4S,5S,6R)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate

[(2R,3R,4S,5S,6R)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 69461362) has the molecular formula C10H14Cl3NO7 and a molecular weight of 366.58 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
PubChem CID69461362
Molecular FormulaC10H14Cl3NO7
Molecular Weight366.58 g/mol
Exact Mass364.98
IUPAC Name[(2R,3R,4S,5S,6R)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@]1(C(C)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(Cl)(Cl)Cl
InChIInChI=1S/C10H14Cl3NO7/c1-3(16)9(21-8(14)10(11,12)13)7(19)6(18)5(17)4(2-15)20-9/h4-7,14-15,17-19H,2H2,1H3/b14-8+/t4-,5-,6+,7-,9+/m1/s1
InChIKeyJYMSLYWSORJIFZ-KFGQAYDMSA-N
XLogP-0.89
TPSA140.30 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.58
LogP ≤ 5-0.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-oxopentanoyl)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 68962833
[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate
CID 67642671
(3R,4S,5S,6R)-2-ethoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
CID 121362213
1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]ethanone
CID 141355498
1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
CID 140998666
[(2S,3S,4S,5S,6R)-2,3-diacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 54299444
[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
CID 68962828
1-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]ethanone
CID 141190126
(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxy-N-prop-2-enyloxane-2-carboxamide
CID 67379981
[(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 91098146
1-[(2R,3R,4S,5S,6R)-3-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
CID 140653624
2-oxopropanoyl 2-hydroxy-2-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propaneperoxoate
CID 156963416

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(2R,3R,4S,5S,6R)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate (CID 69461362) is [(2R,3R,4S,5S,6R)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@]1(C(C)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3R,4S,5S,6R)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is JYMSLYWSORJIFZ-KFGQAYDMSA-N. The full InChI is InChI=1S/C10H14Cl3NO7/c1-3(16)9(21-8(14)10(11,12)13)7(19)6(18)5(17)4(2-15)20-9/h4-7,14-15,17-19H,2H2,1H3/b14-8+/t4-,5-,6+,7-,9+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
[(2R,3R,4S,5S,6R)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 366.58 g/mol, XLogP of -0.89, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 69461362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).