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

C18H19F3INO6 — CID 134844829

IUPAC[(3R,6S)-4-acetyloxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
SMILESCC(=O)OC1C(I)[C@H](O/C(=N/c2ccccc2)C(F)(F)F)OC(C)[C@H]1OC(C)=O
InChIInChI=1S/C18H19F3INO6/c1-9-14(27-10(2)24)15(28-11(3)25)13(22)16(26-9)29-17(18(19,20)21)23-12-7-5-4-6-8-12/h4-9,13-16H,1-3H3/b23-17+/t9?,13?,14-,15?,16+/m1/s1
InChIKeySWVDFXZRFARENS-IRZVEZLYSA-N
MW529.25 g/mol
LogP3.71
Rot. Bonds4

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

[(3R,6S)-4-acetyloxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate (PubChem CID 134844829) has the molecular formula C18H19F3INO6 and a molecular weight of 529.25 g/mol. Its IUPAC name is [(3R,6S)-4-acetyloxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,6S)-4-acetyloxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
PubChem CID134844829
Molecular FormulaC18H19F3INO6
Molecular Weight529.25 g/mol
Exact Mass529.02
IUPAC Name[(3R,6S)-4-acetyloxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
SMILESCC(=O)OC1C(I)[C@H](O/C(=N/c2ccccc2)C(F)(F)F)OC(C)[C@H]1OC(C)=O
InChIInChI=1S/C18H19F3INO6/c1-9-14(27-10(2)24)15(28-11(3)25)13(22)16(26-9)29-17(18(19,20)21)23-12-7-5-4-6-8-12/h4-9,13-16H,1-3H3/b23-17+/t9?,13?,14-,15?,16+/m1/s1
InChIKeySWVDFXZRFARENS-IRZVEZLYSA-N
XLogP3.71
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.25
LogP ≤ 53.71
H-Bond Donors ≤ 50
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'}, {'alert_name': 'iodine', '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
[(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
[(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
[(3S,4S)-3,4,5-trimethyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate
CID 89974338
[(2R,4S,5S)-6-ethyl-4,5-dimethyl-3-prop-2-enoxycarbonyloxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 89974341
[(4S,5S)-6-ethyl-4,5-dimethyl-3-prop-2-enoxycarbonyloxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 89974385

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-4-acetyloxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?
The IUPAC name of [(3R,6S)-4-acetyloxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate (CID 134844829) is [(3R,6S)-4-acetyloxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate.
What is the SMILES notation for [(3R,6S)-4-acetyloxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?
The canonical SMILES for [(3R,6S)-4-acetyloxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate is CC(=O)OC1C(I)[C@H](O/C(=N/c2ccccc2)C(F)(F)F)OC(C)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,6S)-4-acetyloxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?
The InChIKey is SWVDFXZRFARENS-IRZVEZLYSA-N. The full InChI is InChI=1S/C18H19F3INO6/c1-9-14(27-10(2)24)15(28-11(3)25)13(22)16(26-9)29-17(18(19,20)21)23-12-7-5-4-6-8-12/h4-9,13-16H,1-3H3/b23-17+/t9?,13?,14-,15?,16+/m1/s1.
What are the key properties of [(3R,6S)-4-acetyloxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?
[(3R,6S)-4-acetyloxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate has a molecular weight of 529.25 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-4-acetyloxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 134844829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).