[(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

C34H40F3NO18 — CID 135023255

IUPAC[(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
SMILESCC(=O)OCC1OC(OCC2OC(O/C(=N/c3ccccc3)C(F)(F)F)C(OC(C)=O)[C@@H](OC(C)=O)C2OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C34H40F3NO18/c1-15(39)46-13-23-25(48-16(2)40)27(50-18(4)42)29(52-20(6)44)31(54-23)47-14-24-26(49-17(3)41)28(51-19(5)43)30(53-21(7)45)32(55-24)56-33(34(35,36)37)38-22-11-9-8-10-12-22/h8-12,23-32H,13-14H2,1-7H3/b38-33+/t23?,24?,25?,26?,27-,28-,29?,30?,31?,32?/m0/s1
InChIKeyVIVGKIKCFQIZTM-DJMFPRSQSA-N
MW807.68 g/mol
LogP1.92
Rot. Bonds13

About [(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

[(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 (PubChem CID 135023255) has the molecular formula C34H40F3NO18 and a molecular weight of 807.68 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID135023255
Molecular FormulaC34H40F3NO18
Molecular Weight807.68 g/mol
Exact Mass807.22
IUPAC Name[(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
SMILESCC(=O)OCC1OC(OCC2OC(O/C(=N/c3ccccc3)C(F)(F)F)C(OC(C)=O)[C@@H](OC(C)=O)C2OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C34H40F3NO18/c1-15(39)46-13-23-25(48-16(2)40)27(50-18(4)42)29(52-20(6)44)31(54-23)47-14-24-26(49-17(3)41)28(51-19(5)43)30(53-21(7)45)32(55-24)56-33(34(35,36)37)38-22-11-9-8-10-12-22/h8-12,23-32H,13-14H2,1-7H3/b38-33+/t23?,24?,25?,26?,27-,28-,29?,30?,31?,32?/m0/s1
InChIKeyVIVGKIKCFQIZTM-DJMFPRSQSA-N
XLogP1.92
TPSA233.38 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.68
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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
[(2S,5S)-4-azido-5-[(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
CID 138980834
[(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 138980835
[(2S,3R,4S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3,4-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 166445602
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OCC1OC(OCC2OC(O/C(=N/c3ccccc3)C(F)(F)F)C(OC(C)=O)[C@@H](OC(C)=O)C2OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is VIVGKIKCFQIZTM-DJMFPRSQSA-N. The full InChI is InChI=1S/C34H40F3NO18/c1-15(39)46-13-23-25(48-16(2)40)27(50-18(4)42)29(52-20(6)44)31(54-23)47-14-24-26(49-17(3)41)28(51-19(5)43)30(53-21(7)45)32(55-24)56-33(34(35,36)37)38-22-11-9-8-10-12-22/h8-12,23-32H,13-14H2,1-7H3/b38-33+/t23?,24?,25?,26?,27-,28-,29?,30?,31?,32?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 807.68 g/mol, XLogP of 1.92, 13 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 135023255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).