[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-2-(2,2,2-trichloroethanimidoyl)oxyhexyl] acetate

C16H20Cl3NO10 — CID 87625339

IUPAC[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-2-(2,2,2-trichloroethanimidoyl)oxyhexyl] acetate
SMILES[H]/N=C(/O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C=O)OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C16H20Cl3NO10/c1-7(22)26-6-12(30-15(20)16(17,18)19)14(29-10(4)25)13(28-9(3)24)11(5-21)27-8(2)23/h5,11-14,20H,6H2,1-4H3/b20-15+/t11-,12+,13+,14-/m0/s1
InChIKeyOHTYRHIUCZVCGF-IUEAWSGDSA-N
MW492.69 g/mol
LogP1.28
Rot. Bonds10

About [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-2-(2,2,2-trichloroethanimidoyl)oxyhexyl] acetate

[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-2-(2,2,2-trichloroethanimidoyl)oxyhexyl] acetate (PubChem CID 87625339) has the molecular formula C16H20Cl3NO10 and a molecular weight of 492.69 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-2-(2,2,2-trichloroethanimidoyl)oxyhexyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-2-(2,2,2-trichloroethanimidoyl)oxyhexyl] acetate
PubChem CID87625339
Molecular FormulaC16H20Cl3NO10
Molecular Weight492.69 g/mol
Exact Mass491.02
IUPAC Name[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-2-(2,2,2-trichloroethanimidoyl)oxyhexyl] acetate
SMILES[H]/N=C(/O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C=O)OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C16H20Cl3NO10/c1-7(22)26-6-12(30-15(20)16(17,18)19)14(29-10(4)25)13(28-9(3)24)11(5-21)27-8(2)23/h5,11-14,20H,6H2,1-4H3/b20-15+/t11-,12+,13+,14-/m0/s1
InChIKeyOHTYRHIUCZVCGF-IUEAWSGDSA-N
XLogP1.28
TPSA155.35 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate
CID 97050225
CID 175942758
CID 175942758
[(2R,3S,4R,5S)-3,4,5-triacetyloxy-1-chloro-6-oxohexan-2-yl] acetate
CID 140545147
[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-amino-6-oxohexyl] acetate
CID 132966946
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3S,4S)-3,4-diacetyloxy-5-chloro-2-formyloxy-5-iodopentyl] acetate
CID 101139602
(2,3,4-triacetyloxy-6-oxohexyl) acetate
CID 559393
propan-1-ol;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-2-hydroxy-6-oxohexyl] acetate
CID 87759927
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
[(4R,5R,6S)-4,5,6-triacetyloxy-1-cyano-7-oxoheptan-3-yl] acetate
CID 87127134
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-1-trityloxyhexan-2-yl] acetate
CID 22295124
[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate
CID 2728799

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-2-(2,2,2-trichloroethanimidoyl)oxyhexyl] acetate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-2-(2,2,2-trichloroethanimidoyl)oxyhexyl] acetate (CID 87625339) is [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-2-(2,2,2-trichloroethanimidoyl)oxyhexyl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-2-(2,2,2-trichloroethanimidoyl)oxyhexyl] acetate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-2-(2,2,2-trichloroethanimidoyl)oxyhexyl] acetate is [H]/N=C(/O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C=O)OC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-2-(2,2,2-trichloroethanimidoyl)oxyhexyl] acetate?
The InChIKey is OHTYRHIUCZVCGF-IUEAWSGDSA-N. The full InChI is InChI=1S/C16H20Cl3NO10/c1-7(22)26-6-12(30-15(20)16(17,18)19)14(29-10(4)25)13(28-9(3)24)11(5-21)27-8(2)23/h5,11-14,20H,6H2,1-4H3/b20-15+/t11-,12+,13+,14-/m0/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-2-(2,2,2-trichloroethanimidoyl)oxyhexyl] acetate?
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-2-(2,2,2-trichloroethanimidoyl)oxyhexyl] acetate has a molecular weight of 492.69 g/mol, XLogP of 1.28, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-2-(2,2,2-trichloroethanimidoyl)oxyhexyl] acetate is sourced from PubChem (CID 87625339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).