2,2,2-trichloro-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide

C8H12Cl3NO7 — CID 87788965

IUPAC2,2,2-trichloro-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide
SMILESO=C(NO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl3NO7/c9-8(10,11)7(17)12-19-6-5(16)4(15)3(14)2(1-13)18-6/h2-6,13-16H,1H2,(H,12,17)/t2-,3+,4+,5-,6-/m1/s1
InChIKeyWOEJNNAGSQTQEN-FPRJBGLDSA-N
MW340.54 g/mol
LogP-1.80
Rot. Bonds3

About 2,2,2-trichloro-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide

2,2,2-trichloro-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide (PubChem CID 87788965) has the molecular formula C8H12Cl3NO7 and a molecular weight of 340.54 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide
PubChem CID87788965
Molecular FormulaC8H12Cl3NO7
Molecular Weight340.54 g/mol
Exact Mass338.97
IUPAC Name2,2,2-trichloro-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide
SMILESO=C(NO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl3NO7/c9-8(10,11)7(17)12-19-6-5(16)4(15)3(14)2(1-13)18-6/h2-6,13-16H,1H2,(H,12,17)/t2-,3+,4+,5-,6-/m1/s1
InChIKeyWOEJNNAGSQTQEN-FPRJBGLDSA-N
XLogP-1.80
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 5-1.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-6-(trichloromethylamino)oxyoxane-3,4,5-triol
CID 59898246
2,2,2-trichloroethyl [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] carbonate
CID 54430474
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(methylaminooxy)oxane-3,4,5-triol
CID 138645739
bis[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] carbonate
CID 174841620
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;dihydrate
CID 53393673

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide?
The IUPAC name of 2,2,2-trichloro-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide (CID 87788965) is 2,2,2-trichloro-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide?
The canonical SMILES for 2,2,2-trichloro-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide is O=C(NO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide?
The InChIKey is WOEJNNAGSQTQEN-FPRJBGLDSA-N. The full InChI is InChI=1S/C8H12Cl3NO7/c9-8(10,11)7(17)12-19-6-5(16)4(15)3(14)2(1-13)18-6/h2-6,13-16H,1H2,(H,12,17)/t2-,3+,4+,5-,6-/m1/s1.
What are the key properties of 2,2,2-trichloro-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide?
2,2,2-trichloro-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide has a molecular weight of 340.54 g/mol, XLogP of -1.80, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide is sourced from PubChem (CID 87788965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).