[(2R,3S,4S,5R,6R)-4,5,6-tribenzoyloxy-2-[(2,2,2-trichloroethanimidoyl)oxymethyl]oxan-3-yl] benzoate

C36H28Cl3NO10 — CID 70136541

IUPAC[(2R,3S,4S,5R,6R)-4,5,6-tribenzoyloxy-2-[(2,2,2-trichloroethanimidoyl)oxymethyl]oxan-3-yl] benzoate
SMILES[H]/N=C(/OC[C@H]1O[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C36H28Cl3NO10/c37-36(38,39)35(40)45-21-26-27(47-30(41)22-13-5-1-6-14-22)28(48-31(42)23-15-7-2-8-16-23)29(49-32(43)24-17-9-3-10-18-24)34(46-26)50-33(44)25-19-11-4-12-20-25/h1-20,26-29,34,40H,21H2/b40-35+/t26-,27+,28+,29-,34-/m1/s1
InChIKeyHIMKJSCOZVEZNF-YEVRYMFISA-N
MW740.98 g/mol
LogP6.61
Rot. Bonds10

About [(2R,3S,4S,5R,6R)-4,5,6-tribenzoyloxy-2-[(2,2,2-trichloroethanimidoyl)oxymethyl]oxan-3-yl] benzoate

[(2R,3S,4S,5R,6R)-4,5,6-tribenzoyloxy-2-[(2,2,2-trichloroethanimidoyl)oxymethyl]oxan-3-yl] benzoate (PubChem CID 70136541) has the molecular formula C36H28Cl3NO10 and a molecular weight of 740.98 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-4,5,6-tribenzoyloxy-2-[(2,2,2-trichloroethanimidoyl)oxymethyl]oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-4,5,6-tribenzoyloxy-2-[(2,2,2-trichloroethanimidoyl)oxymethyl]oxan-3-yl] benzoate
PubChem CID70136541
Molecular FormulaC36H28Cl3NO10
Molecular Weight740.98 g/mol
Exact Mass739.08
IUPAC Name[(2R,3S,4S,5R,6R)-4,5,6-tribenzoyloxy-2-[(2,2,2-trichloroethanimidoyl)oxymethyl]oxan-3-yl] benzoate
SMILES[H]/N=C(/OC[C@H]1O[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C36H28Cl3NO10/c37-36(38,39)35(40)45-21-26-27(47-30(41)22-13-5-1-6-14-22)28(48-31(42)23-15-7-2-8-16-23)29(49-32(43)24-17-9-3-10-18-24)34(46-26)50-33(44)25-19-11-4-12-20-25/h1-20,26-29,34,40H,21H2/b40-35+/t26-,27+,28+,29-,34-/m1/s1
InChIKeyHIMKJSCOZVEZNF-YEVRYMFISA-N
XLogP6.61
TPSA147.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.98
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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

[(2R,3R,4S,5R)-2-(acetyloxymethyl)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 11411324
[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
CID 101257399
[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 11331964
[(2R,3R,4S,5R,6R)-3,5-dibenzoyloxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
CID 122396033
[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxyoxan-2-yl]methyl benzoate
CID 102375652
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
[(2S,3R,4R,5S,6R)-5-benzoyloxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate
CID 46192137
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,3R,4S,5S,6R)-5-acetyloxy-4-benzoyloxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 11585555
(3,4,5-tribenzoyloxy-6-ethanimidoyloxyoxan-2-yl)methyl benzoate
CID 59841446

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-4,5,6-tribenzoyloxy-2-[(2,2,2-trichloroethanimidoyl)oxymethyl]oxan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-4,5,6-tribenzoyloxy-2-[(2,2,2-trichloroethanimidoyl)oxymethyl]oxan-3-yl] benzoate (CID 70136541) is [(2R,3S,4S,5R,6R)-4,5,6-tribenzoyloxy-2-[(2,2,2-trichloroethanimidoyl)oxymethyl]oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-4,5,6-tribenzoyloxy-2-[(2,2,2-trichloroethanimidoyl)oxymethyl]oxan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-4,5,6-tribenzoyloxy-2-[(2,2,2-trichloroethanimidoyl)oxymethyl]oxan-3-yl] benzoate is [H]/N=C(/OC[C@H]1O[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3S,4S,5R,6R)-4,5,6-tribenzoyloxy-2-[(2,2,2-trichloroethanimidoyl)oxymethyl]oxan-3-yl] benzoate?
The InChIKey is HIMKJSCOZVEZNF-YEVRYMFISA-N. The full InChI is InChI=1S/C36H28Cl3NO10/c37-36(38,39)35(40)45-21-26-27(47-30(41)22-13-5-1-6-14-22)28(48-31(42)23-15-7-2-8-16-23)29(49-32(43)24-17-9-3-10-18-24)34(46-26)50-33(44)25-19-11-4-12-20-25/h1-20,26-29,34,40H,21H2/b40-35+/t26-,27+,28+,29-,34-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-4,5,6-tribenzoyloxy-2-[(2,2,2-trichloroethanimidoyl)oxymethyl]oxan-3-yl] benzoate?
[(2R,3S,4S,5R,6R)-4,5,6-tribenzoyloxy-2-[(2,2,2-trichloroethanimidoyl)oxymethyl]oxan-3-yl] benzoate has a molecular weight of 740.98 g/mol, XLogP of 6.61, 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,6R)-4,5,6-tribenzoyloxy-2-[(2,2,2-trichloroethanimidoyl)oxymethyl]oxan-3-yl] benzoate is sourced from PubChem (CID 70136541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).