[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trichloromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate

C22H24Cl3NO10 — CID 101469481

IUPAC[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trichloromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(O/C(=N/c2ccccc2)C(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H24Cl3NO10/c1-11(27)31-10-16-17(32-12(2)28)18(33-13(3)29)19(34-14(4)30)20(35-16)36-21(22(23,24)25)26-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3/b26-21+/t16-,17+,18+,19-,20?/m1/s1
InChIKeyIJSBIUOQYJNNCE-FQKYUPIISA-N
MW568.79 g/mol
LogP3.19
Rot. Bonds7

About [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trichloromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trichloromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate (PubChem CID 101469481) has the molecular formula C22H24Cl3NO10 and a molecular weight of 568.79 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trichloromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trichloromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate
PubChem CID101469481
Molecular FormulaC22H24Cl3NO10
Molecular Weight568.79 g/mol
Exact Mass567.05
IUPAC Name[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trichloromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(O/C(=N/c2ccccc2)C(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H24Cl3NO10/c1-11(27)31-10-16-17(32-12(2)28)18(33-13(3)29)19(34-14(4)30)20(35-16)36-21(22(23,24)25)26-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3/b26-21+/t16-,17+,18+,19-,20?/m1/s1
InChIKeyIJSBIUOQYJNNCE-FQKYUPIISA-N
XLogP3.19
TPSA136.02 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.79
LogP ≤ 53.19
H-Bond Donors ≤ 50
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

[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate
CID 54576818
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate
CID 135078393
[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate
CID 56647477

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trichloromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trichloromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate (CID 101469481) is [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trichloromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trichloromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trichloromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(O/C(=N/c2ccccc2)C(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trichloromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate?
The InChIKey is IJSBIUOQYJNNCE-FQKYUPIISA-N. The full InChI is InChI=1S/C22H24Cl3NO10/c1-11(27)31-10-16-17(32-12(2)28)18(33-13(3)29)19(34-14(4)30)20(35-16)36-21(22(23,24)25)26-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3/b26-21+/t16-,17+,18+,19-,20?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trichloromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trichloromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate has a molecular weight of 568.79 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trichloromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 101469481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).