[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate

C13H18Cl3NO8 — CID 68962828

IUPAC[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
SMILES[H]/N=C(/OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)CCC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C13H18Cl3NO8/c1-5(19)2-3-7(20)24-10-9(22)8(21)6(4-18)23-11(10)25-12(17)13(14,15)16/h6,8-11,17-18,21-22H,2-4H2,1H3/b17-12+/t6-,8-,9+,10-,11?/m1/s1
InChIKeyRGPXATSXYHPVNP-WKICQLMYSA-N
MW422.65 g/mol
LogP0.07
Rot. Bonds6

About [(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate

[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate (PubChem CID 68962828) has the molecular formula C13H18Cl3NO8 and a molecular weight of 422.65 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
PubChem CID68962828
Molecular FormulaC13H18Cl3NO8
Molecular Weight422.65 g/mol
Exact Mass421.01
IUPAC Name[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
SMILES[H]/N=C(/OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)CCC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C13H18Cl3NO8/c1-5(19)2-3-7(20)24-10-9(22)8(21)6(4-18)23-11(10)25-12(17)13(14,15)16/h6,8-11,17-18,21-22H,2-4H2,1H3/b17-12+/t6-,8-,9+,10-,11?/m1/s1
InChIKeyRGPXATSXYHPVNP-WKICQLMYSA-N
XLogP0.07
TPSA146.37 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.65
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}

Analyze [(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 91098146
methyl (2S,3S,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 46217610
[(2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
CID 101364535
[(2R,3R,4S,5S,6R)-5-(4-oxopentanoyloxy)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 4-oxopentanoate
CID 71712954
[(2S,4S,5S,6R)-6-acetyl-5-[(2R,4S,5S,6S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
CID 123644013
[(2S,3S,4S,5R)-4,5-diacetyloxy-2-(chloromethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 67729122
[(3S,5S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 122532655
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-oxopentanoyl)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 68962833
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 122546293
[(2R,3R,4S,5S)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 11363879
[(2R,3S,4R,5R)-4-acetyloxy-5-azido-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
CID 11006380
[(2S,3R,4S,5S,6S)-5-benzyl-5-hydroxy-6-methyl-4-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
CID 90935291

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate?
The IUPAC name of [(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate (CID 68962828) is [(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate?
The canonical SMILES for [(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate is [H]/N=C(/OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)CCC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate?
The InChIKey is RGPXATSXYHPVNP-WKICQLMYSA-N. The full InChI is InChI=1S/C13H18Cl3NO8/c1-5(19)2-3-7(20)24-10-9(22)8(21)6(4-18)23-11(10)25-12(17)13(14,15)16/h6,8-11,17-18,21-22H,2-4H2,1H3/b17-12+/t6-,8-,9+,10-,11?/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate?
[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate has a molecular weight of 422.65 g/mol, XLogP of 0.07, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 68962828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).