[(2S,3S,4R,5R,6S)-5-benzoyloxy-4-methoxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate

C23H22Cl3NO7 — CID 102344171

IUPAC[(2S,3S,4R,5R,6S)-5-benzoyloxy-4-methoxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
SMILES[H]/N=C(/O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2ccccc2)[C@@H](OC)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C23H22Cl3NO7/c1-13-16(32-19(28)14-9-5-3-6-10-14)17(30-2)18(21(31-13)34-22(27)23(24,25)26)33-20(29)15-11-7-4-8-12-15/h3-13,16-18,21,27H,1-2H3/b27-22+/t13-,16-,17+,18+,21-/m0/s1
InChIKeyHOJVQFYNEGKYBL-FLIXYKEBSA-N
MW530.79 g/mol
LogP4.56
Rot. Bonds6

About [(2S,3S,4R,5R,6S)-5-benzoyloxy-4-methoxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate

[(2S,3S,4R,5R,6S)-5-benzoyloxy-4-methoxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate (PubChem CID 102344171) has the molecular formula C23H22Cl3NO7 and a molecular weight of 530.79 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-5-benzoyloxy-4-methoxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-5-benzoyloxy-4-methoxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
PubChem CID102344171
Molecular FormulaC23H22Cl3NO7
Molecular Weight530.79 g/mol
Exact Mass529.05
IUPAC Name[(2S,3S,4R,5R,6S)-5-benzoyloxy-4-methoxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
SMILES[H]/N=C(/O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2ccccc2)[C@@H](OC)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C23H22Cl3NO7/c1-13-16(32-19(28)14-9-5-3-6-10-14)17(30-2)18(21(31-13)34-22(27)23(24,25)26)33-20(29)15-11-7-4-8-12-15/h3-13,16-18,21,27H,1-2H3/b27-22+/t13-,16-,17+,18+,21-/m0/s1
InChIKeyHOJVQFYNEGKYBL-FLIXYKEBSA-N
XLogP4.56
TPSA104.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.79
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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,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-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
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 99652027
[(3R,5S)-5-benzoyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 134834310
[(2S,5S)-5-acetyloxy-6-methyl-4-[(2S,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 134972498
[(3R,4R,5S,6S)-4-methoxy-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 11113204
(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
CID 4091950
[(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
[(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate
CID 71662521
[(2R,3R,4S,5R)-2-(acetyloxymethyl)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 11411324
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094516
[(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094517

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-5-benzoyloxy-4-methoxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate?
The IUPAC name of [(2S,3S,4R,5R,6S)-5-benzoyloxy-4-methoxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate (CID 102344171) is [(2S,3S,4R,5R,6S)-5-benzoyloxy-4-methoxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-5-benzoyloxy-4-methoxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-5-benzoyloxy-4-methoxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate is [H]/N=C(/O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2ccccc2)[C@@H](OC)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(2S,3S,4R,5R,6S)-5-benzoyloxy-4-methoxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate?
The InChIKey is HOJVQFYNEGKYBL-FLIXYKEBSA-N. The full InChI is InChI=1S/C23H22Cl3NO7/c1-13-16(32-19(28)14-9-5-3-6-10-14)17(30-2)18(21(31-13)34-22(27)23(24,25)26)33-20(29)15-11-7-4-8-12-15/h3-13,16-18,21,27H,1-2H3/b27-22+/t13-,16-,17+,18+,21-/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-5-benzoyloxy-4-methoxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate?
[(2S,3S,4R,5R,6S)-5-benzoyloxy-4-methoxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate has a molecular weight of 530.79 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-5-benzoyloxy-4-methoxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate is sourced from PubChem (CID 102344171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).