[(3R,4S,5R)-2-benzoyl-3,4,5-trihydroxyoxan-2-yl] 2,2,2-trichloroethanimidate

C14H14Cl3NO6 — CID 141046770

IUPAC[(3R,4S,5R)-2-benzoyl-3,4,5-trihydroxyoxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1(C(=O)c2ccccc2)OC[C@@H](O)[C@H](O)[C@H]1O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H14Cl3NO6/c15-14(16,17)12(18)24-13(10(21)7-4-2-1-3-5-7)11(22)9(20)8(19)6-23-13/h1-5,8-9,11,18-20,22H,6H2/b18-12+/t8-,9+,11-,13?/m1/s1
InChIKeyUAAYUZGKGLSQCZ-JIMDVJMBSA-N
MW398.63 g/mol
LogP1.04
Rot. Bonds3

About [(3R,4S,5R)-2-benzoyl-3,4,5-trihydroxyoxan-2-yl] 2,2,2-trichloroethanimidate

[(3R,4S,5R)-2-benzoyl-3,4,5-trihydroxyoxan-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 141046770) has the molecular formula C14H14Cl3NO6 and a molecular weight of 398.63 g/mol. Its IUPAC name is [(3R,4S,5R)-2-benzoyl-3,4,5-trihydroxyoxan-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(3R,4S,5R)-2-benzoyl-3,4,5-trihydroxyoxan-2-yl] 2,2,2-trichloroethanimidate
PubChem CID141046770
Molecular FormulaC14H14Cl3NO6
Molecular Weight398.63 g/mol
Exact Mass396.99
IUPAC Name[(3R,4S,5R)-2-benzoyl-3,4,5-trihydroxyoxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1(C(=O)c2ccccc2)OC[C@@H](O)[C@H](O)[C@H]1O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H14Cl3NO6/c15-14(16,17)12(18)24-13(10(21)7-4-2-1-3-5-7)11(22)9(20)8(19)6-23-13/h1-5,8-9,11,18-20,22H,6H2/b18-12+/t8-,9+,11-,13?/m1/s1
InChIKeyUAAYUZGKGLSQCZ-JIMDVJMBSA-N
XLogP1.04
TPSA120.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.63
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

[(2R,3R,4S,5S,6R)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 69461362
[(6S,7S,8aS)-8-hydroxy-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 130360659
[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-(1-hydroxy-2-methoxy-2-phenylethenyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl] 2,2,2-trichloroethanimidate
CID 87789097
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-oxopentanoyl)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 68962833
[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 10555857
[(4aR,7R,8S,8aR)-7-benzoyloxy-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 102303245
[(2R,3S)-2-methyl-3-phenyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate
CID 10518914
[(3R,5S)-5-benzoyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 134834310
[(2R,3S,4S,5R,6R)-4,5,6-tribenzoyloxy-2-[(2,2,2-trichloroethanimidoyl)oxymethyl]oxan-3-yl] benzoate
CID 70136541
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 99652027
(3-phenylphenyl)-[(2S,3R,4S,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]methanone
CID 141123586
(3,4,5-trihydroxy-2-phenoxyoxan-2-yl) hydrogen carbonate
CID 90708150

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-2-benzoyl-3,4,5-trihydroxyoxan-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(3R,4S,5R)-2-benzoyl-3,4,5-trihydroxyoxan-2-yl] 2,2,2-trichloroethanimidate (CID 141046770) is [(3R,4S,5R)-2-benzoyl-3,4,5-trihydroxyoxan-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(3R,4S,5R)-2-benzoyl-3,4,5-trihydroxyoxan-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(3R,4S,5R)-2-benzoyl-3,4,5-trihydroxyoxan-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC1(C(=O)c2ccccc2)OC[C@@H](O)[C@H](O)[C@H]1O)C(Cl)(Cl)Cl.
What is the InChIKey of [(3R,4S,5R)-2-benzoyl-3,4,5-trihydroxyoxan-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is UAAYUZGKGLSQCZ-JIMDVJMBSA-N. The full InChI is InChI=1S/C14H14Cl3NO6/c15-14(16,17)12(18)24-13(10(21)7-4-2-1-3-5-7)11(22)9(20)8(19)6-23-13/h1-5,8-9,11,18-20,22H,6H2/b18-12+/t8-,9+,11-,13?/m1/s1.
What are the key properties of [(3R,4S,5R)-2-benzoyl-3,4,5-trihydroxyoxan-2-yl] 2,2,2-trichloroethanimidate?
[(3R,4S,5R)-2-benzoyl-3,4,5-trihydroxyoxan-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 398.63 g/mol, XLogP of 1.04, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-2-benzoyl-3,4,5-trihydroxyoxan-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 141046770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).