[(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

C18H18Cl6N2O7 — CID 87789097

IUPAC[(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
SMILES[H]/N=C(/O[C@H]1O[C@H](C(O)=C(OC)c2ccccc2)[C@H](O)[C@H](O)[C@H]1NC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C18H18Cl6N2O7/c1-31-12(7-5-3-2-4-6-7)11(29)13-10(28)9(27)8(26-16(30)18(22,23)24)14(32-13)33-15(25)17(19,20)21/h2-6,8-10,13-14,25,27-29H,1H3,(H,26,30)/b12-11?,25-15+/t8-,9-,10-,13+,14-/m1/s1
InChIKeyZDWLBPRCLMDNRQ-PBKJTOBRSA-N
MW587.07 g/mol
LogP3.23
Rot. Bonds5

About [(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

[(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 (PubChem CID 87789097) has the molecular formula C18H18Cl6N2O7 and a molecular weight of 587.07 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID87789097
Molecular FormulaC18H18Cl6N2O7
Molecular Weight587.07 g/mol
Exact Mass583.92
IUPAC Name[(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
SMILES[H]/N=C(/O[C@H]1O[C@H](C(O)=C(OC)c2ccccc2)[C@H](O)[C@H](O)[C@H]1NC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C18H18Cl6N2O7/c1-31-12(7-5-3-2-4-6-7)11(29)13-10(28)9(27)8(26-16(30)18(22,23)24)14(32-13)33-15(25)17(19,20)21/h2-6,8-10,13-14,25,27-29H,1H3,(H,26,30)/b12-11?,25-15+/t8-,9-,10-,13+,14-/m1/s1
InChIKeyZDWLBPRCLMDNRQ-PBKJTOBRSA-N
XLogP3.23
TPSA141.33 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.07
LogP ≤ 53.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 99652027
[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 10555857
[(2S,3S,4R,5R,6S)-5-benzoyloxy-4-methoxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 102344171
methyl 3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 129274139
methyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2R,3R,4R,5R,6R)-2-(benzoyloxymethyl)-3-(2-chloroacetyl)oxy-5-[(2,2,2-trichloroacetyl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate
CID 54762996
[(3R,5S)-5-benzoyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 134834310
methyl (2R,3S,4S,5R,6S)-5-benzoyloxy-4-phenylmethoxy-3-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 11296236
[(2R,3R,4S,5R)-2-(acetyloxymethyl)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 11411324
[(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
[(2S,3S,4R,5R,6S)-5-benzoyloxy-2-methyl-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 11061734
[(2S)-2-benzoyloxy-2-[(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(2,2,2-trichloroethanimidoyl)oxyoxolan-2-yl]ethyl] benzoate
CID 101236756
[(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate
CID 71662521

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is [H]/N=C(/O[C@H]1O[C@H](C(O)=C(OC)c2ccccc2)[C@H](O)[C@H](O)[C@H]1NC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of [(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?
The InChIKey is ZDWLBPRCLMDNRQ-PBKJTOBRSA-N. The full InChI is InChI=1S/C18H18Cl6N2O7/c1-31-12(7-5-3-2-4-6-7)11(29)13-10(28)9(27)8(26-16(30)18(22,23)24)14(32-13)33-15(25)17(19,20)21/h2-6,8-10,13-14,25,27-29H,1H3,(H,26,30)/b12-11?,25-15+/t8-,9-,10-,13+,14-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 587.07 g/mol, XLogP of 3.23, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 87789097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).