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

C10H16Cl3NO7 — CID 15108991

IUPAC2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]carbamate
SMILESCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H16Cl3NO7/c1-19-8-5(7(17)6(16)4(2-15)21-8)14-9(18)20-3-10(11,12)13/h4-8,15-17H,2-3H2,1H3,(H,14,18)/t4-,5-,6-,7-,8+/m1/s1
InChIKeyAIIAXIHFBLEKKO-PVFLNQBWSA-N
MW368.60 g/mol
LogP-0.46
Rot. Bonds4

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

2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]carbamate (PubChem CID 15108991) has the molecular formula C10H16Cl3NO7 and a molecular weight of 368.60 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]carbamate
PubChem CID15108991
Molecular FormulaC10H16Cl3NO7
Molecular Weight368.60 g/mol
Exact Mass367.00
IUPAC Name2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]carbamate
SMILESCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H16Cl3NO7/c1-19-8-5(7(17)6(16)4(2-15)21-8)14-9(18)20-3-10(11,12)13/h4-8,15-17H,2-3H2,1H3,(H,14,18)/t4-,5-,6-,7-,8+/m1/s1
InChIKeyAIIAXIHFBLEKKO-PVFLNQBWSA-N
XLogP-0.46
TPSA117.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.60
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]carbamate (CID 15108991) is 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]carbamate is CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]carbamate?
The InChIKey is AIIAXIHFBLEKKO-PVFLNQBWSA-N. The full InChI is InChI=1S/C10H16Cl3NO7/c1-19-8-5(7(17)6(16)4(2-15)21-8)14-9(18)20-3-10(11,12)13/h4-8,15-17H,2-3H2,1H3,(H,14,18)/t4-,5-,6-,7-,8+/m1/s1.
What are the key properties of 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]carbamate?
2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]carbamate has a molecular weight of 368.60 g/mol, XLogP of -0.46, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]carbamate is sourced from PubChem (CID 15108991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).