[(2R,3R,4S,5R)-3-acetyloxy-4,5-bis(methoxycarbonyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate

C22H24F3NO12 — CID 11168839

IUPAC[(2R,3R,4S,5R)-3-acetyloxy-4,5-bis(methoxycarbonyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate
SMILESCOC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(O/C(=N/c2ccccc2)C(F)(F)F)[C@@H]1OC(=O)OC
InChIInChI=1S/C22H24F3NO12/c1-11(27)33-10-14-15(34-12(2)28)16(36-20(29)31-3)17(37-21(30)32-4)18(35-14)38-19(22(23,24)25)26-13-8-6-5-7-9-13/h5-9,14-18H,10H2,1-4H3/b26-19+/t14-,15-,16+,17-,18?/m1/s1
InChIKeyDXPPACMGZOBZIH-KBOYWFOFSA-N
MW551.42 g/mol
LogP2.82
Rot. Bonds7

About [(2R,3R,4S,5R)-3-acetyloxy-4,5-bis(methoxycarbonyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3-acetyloxy-4,5-bis(methoxycarbonyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate (PubChem CID 11168839) has the molecular formula C22H24F3NO12 and a molecular weight of 551.42 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3-acetyloxy-4,5-bis(methoxycarbonyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3-acetyloxy-4,5-bis(methoxycarbonyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate
PubChem CID11168839
Molecular FormulaC22H24F3NO12
Molecular Weight551.42 g/mol
Exact Mass551.13
IUPAC Name[(2R,3R,4S,5R)-3-acetyloxy-4,5-bis(methoxycarbonyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate
SMILESCOC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(O/C(=N/c2ccccc2)C(F)(F)F)[C@@H]1OC(=O)OC
InChIInChI=1S/C22H24F3NO12/c1-11(27)33-10-14-15(34-12(2)28)16(36-20(29)31-3)17(37-21(30)32-4)18(35-14)38-19(22(23,24)25)26-13-8-6-5-7-9-13/h5-9,14-18H,10H2,1-4H3/b26-19+/t14-,15-,16+,17-,18?/m1/s1
InChIKeyDXPPACMGZOBZIH-KBOYWFOFSA-N
XLogP2.82
TPSA154.48 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.42
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

glucopyranosyl N-phenyltrifluoroacetimidate
CID 71254590
[3,4-diacetyloxy-5-azido-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate
CID 73046389
mannosyl N-phenyltrifluoroacetimidate
CID 134159414
[(3R,6S)-4-acetyloxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
CID 134844829
[(3S,6R)-4,5-diacetyloxy-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
CID 134859073
[(4S)-3,4,5-triacetyloxy-6-[[(4S)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 135023255
[3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate
CID 135078393
[(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 138980835
methyl (3S,4S,6S)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate
CID 71260076
[(2S,3S,5S)-6-[(azidomethyldisulfanyl)methoxymethyl]-3,4,5-tributoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 89822661
[(2S,3S,5S)-6-[(3-azido-2-methylpropoxy)methyl]-3,4,5-tributoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 89822729
[(2S,3S,5S)-6-[(4-azido-2,3-dimethylbutoxy)methyl]-3,4,5-tributoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 89822736

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3-acetyloxy-4,5-bis(methoxycarbonyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-3-acetyloxy-4,5-bis(methoxycarbonyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate (CID 11168839) is [(2R,3R,4S,5R)-3-acetyloxy-4,5-bis(methoxycarbonyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3-acetyloxy-4,5-bis(methoxycarbonyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3-acetyloxy-4,5-bis(methoxycarbonyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate is COC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(O/C(=N/c2ccccc2)C(F)(F)F)[C@@H]1OC(=O)OC.
What is the InChIKey of [(2R,3R,4S,5R)-3-acetyloxy-4,5-bis(methoxycarbonyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate?
The InChIKey is DXPPACMGZOBZIH-KBOYWFOFSA-N. The full InChI is InChI=1S/C22H24F3NO12/c1-11(27)33-10-14-15(34-12(2)28)16(36-20(29)31-3)17(37-21(30)32-4)18(35-14)38-19(22(23,24)25)26-13-8-6-5-7-9-13/h5-9,14-18H,10H2,1-4H3/b26-19+/t14-,15-,16+,17-,18?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3-acetyloxy-4,5-bis(methoxycarbonyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3-acetyloxy-4,5-bis(methoxycarbonyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate has a molecular weight of 551.42 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3-acetyloxy-4,5-bis(methoxycarbonyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 11168839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).