2-(hydroxymethyl)-6-(trichloromethylamino)oxyoxane-3,4,5-triol

C7H12Cl3NO6 — CID 59898246

IUPAC2-(hydroxymethyl)-6-(trichloromethylamino)oxyoxane-3,4,5-triol
SMILESOCC1OC(ONC(Cl)(Cl)Cl)C(O)C(O)C1O
InChIInChI=1S/C7H12Cl3NO6/c8-7(9,10)11-17-6-5(15)4(14)3(13)2(1-12)16-6/h2-6,11-15H,1H2
InChIKeyHQEKYJAYLNSXSE-UHFFFAOYSA-N
MW312.53 g/mol
LogP-1.36
Rot. Bonds3

About 2-(hydroxymethyl)-6-(trichloromethylamino)oxyoxane-3,4,5-triol

2-(hydroxymethyl)-6-(trichloromethylamino)oxyoxane-3,4,5-triol (PubChem CID 59898246) has the molecular formula C7H12Cl3NO6 and a molecular weight of 312.53 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-(trichloromethylamino)oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-(trichloromethylamino)oxyoxane-3,4,5-triol
PubChem CID59898246
Molecular FormulaC7H12Cl3NO6
Molecular Weight312.53 g/mol
Exact Mass310.97
IUPAC Name2-(hydroxymethyl)-6-(trichloromethylamino)oxyoxane-3,4,5-triol
SMILESOCC1OC(ONC(Cl)(Cl)Cl)C(O)C(O)C1O
InChIInChI=1S/C7H12Cl3NO6/c8-7(9,10)11-17-6-5(15)4(14)3(13)2(1-12)16-6/h2-6,11-15H,1H2
InChIKeyHQEKYJAYLNSXSE-UHFFFAOYSA-N
XLogP-1.36
TPSA111.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 5-1.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloro-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide
CID 87788965
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(methylaminooxy)oxane-3,4,5-triol
CID 138645739
(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
(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
(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
(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
(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
(4S,5R)-2-(butan-2-ylamino)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 130198593
bis[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] carbonate
CID 174841620
CID 59149382
CID 59149382

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-(trichloromethylamino)oxyoxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-(trichloromethylamino)oxyoxane-3,4,5-triol (CID 59898246) is 2-(hydroxymethyl)-6-(trichloromethylamino)oxyoxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-(trichloromethylamino)oxyoxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-(trichloromethylamino)oxyoxane-3,4,5-triol is OCC1OC(ONC(Cl)(Cl)Cl)C(O)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-6-(trichloromethylamino)oxyoxane-3,4,5-triol?
The InChIKey is HQEKYJAYLNSXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Cl3NO6/c8-7(9,10)11-17-6-5(15)4(14)3(13)2(1-12)16-6/h2-6,11-15H,1H2.
What are the key properties of 2-(hydroxymethyl)-6-(trichloromethylamino)oxyoxane-3,4,5-triol?
2-(hydroxymethyl)-6-(trichloromethylamino)oxyoxane-3,4,5-triol has a molecular weight of 312.53 g/mol, XLogP of -1.36, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-(trichloromethylamino)oxyoxane-3,4,5-triol is sourced from PubChem (CID 59898246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).