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

C22H20Cl3NO6 — CID 134834310

IUPAC[(3R,5S)-5-benzoyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
SMILES[H]/N=C(/OC1OC(C)[C@H](OC(=O)c2ccccc2)C[C@@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C22H20Cl3NO6/c1-13-16(30-18(27)14-8-4-2-5-9-14)12-17(20(29-13)32-21(26)22(23,24)25)31-19(28)15-10-6-3-7-11-15/h2-11,13,16-17,20,26H,12H2,1H3/b26-21+/t13?,16-,17+,20?/m1/s1
InChIKeySXMSPUWJQIBPIC-LQZGAYQFSA-N
MW500.76 g/mol
LogP4.94
Rot. Bonds5

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

[(3R,5S)-5-benzoyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate (PubChem CID 134834310) has the molecular formula C22H20Cl3NO6 and a molecular weight of 500.76 g/mol. Its IUPAC name is [(3R,5S)-5-benzoyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,5S)-5-benzoyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
PubChem CID134834310
Molecular FormulaC22H20Cl3NO6
Molecular Weight500.76 g/mol
Exact Mass499.04
IUPAC Name[(3R,5S)-5-benzoyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
SMILES[H]/N=C(/OC1OC(C)[C@H](OC(=O)c2ccccc2)C[C@@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C22H20Cl3NO6/c1-13-16(30-18(27)14-8-4-2-5-9-14)12-17(20(29-13)32-21(26)22(23,24)25)31-19(28)15-10-6-3-7-11-15/h2-11,13,16-17,20,26H,12H2,1H3/b26-21+/t13?,16-,17+,20?/m1/s1
InChIKeySXMSPUWJQIBPIC-LQZGAYQFSA-N
XLogP4.94
TPSA94.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.76
LogP ≤ 54.94
H-Bond Donors ≤ 51
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,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
[(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
[(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate
CID 71662521
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 99652027
[(3R,6R)-5-benzoyloxy-6-ethoxy-2-methyloxan-3-yl] benzoate
CID 144528494
[(2R,3S,4R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
CID 167273482
[(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 174137753
[(2R,3R,4S,5R)-2-(acetyloxymethyl)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 11411324
[(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
[(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,3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]oxan-3-yl] benzoate
CID 126705364

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-benzoyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate?
The IUPAC name of [(3R,5S)-5-benzoyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate (CID 134834310) is [(3R,5S)-5-benzoyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate.
What is the SMILES notation for [(3R,5S)-5-benzoyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate?
The canonical SMILES for [(3R,5S)-5-benzoyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate is [H]/N=C(/OC1OC(C)[C@H](OC(=O)c2ccccc2)C[C@@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(3R,5S)-5-benzoyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate?
The InChIKey is SXMSPUWJQIBPIC-LQZGAYQFSA-N. The full InChI is InChI=1S/C22H20Cl3NO6/c1-13-16(30-18(27)14-8-4-2-5-9-14)12-17(20(29-13)32-21(26)22(23,24)25)31-19(28)15-10-6-3-7-11-15/h2-11,13,16-17,20,26H,12H2,1H3/b26-21+/t13?,16-,17+,20?/m1/s1.
What are the key properties of [(3R,5S)-5-benzoyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate?
[(3R,5S)-5-benzoyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate has a molecular weight of 500.76 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-benzoyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate is sourced from PubChem (CID 134834310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).