methyl (3S,4S,6S)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate

C21H22F3NO10 — CID 71260076

IUPACmethyl (3S,4S,6S)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate
SMILESCOC(=O)C1O[C@@H](O/C(=N/c2ccccc2)C(F)(F)F)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H22F3NO10/c1-10(26)31-14-15(32-11(2)27)17(33-12(3)28)19(34-16(14)18(29)30-4)35-20(21(22,23)24)25-13-8-6-5-7-9-13/h5-9,14-17,19H,1-4H3/b25-20+/t14-,15-,16?,17?,19-/m0/s1
InChIKeyYIVKGVGMDKWGAE-OOWIUDGKSA-N
MW505.40 g/mol
LogP1.99
Rot. Bonds6

About methyl (3S,4S,6S)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate

methyl (3S,4S,6S)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate (PubChem CID 71260076) has the molecular formula C21H22F3NO10 and a molecular weight of 505.40 g/mol. Its IUPAC name is methyl (3S,4S,6S)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S,6S)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate
PubChem CID71260076
Molecular FormulaC21H22F3NO10
Molecular Weight505.40 g/mol
Exact Mass505.12
IUPAC Namemethyl (3S,4S,6S)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate
SMILESCOC(=O)C1O[C@@H](O/C(=N/c2ccccc2)C(F)(F)F)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H22F3NO10/c1-10(26)31-14-15(32-11(2)27)17(33-12(3)28)19(34-16(14)18(29)30-4)35-20(21(22,23)24)25-13-8-6-5-7-9-13/h5-9,14-17,19H,1-4H3/b25-20+/t14-,15-,16?,17?,19-/m0/s1
InChIKeyYIVKGVGMDKWGAE-OOWIUDGKSA-N
XLogP1.99
TPSA136.02 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.40
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,6S)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate?
The IUPAC name of methyl (3S,4S,6S)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate (CID 71260076) is methyl (3S,4S,6S)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate.
What is the SMILES notation for methyl (3S,4S,6S)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate?
The canonical SMILES for methyl (3S,4S,6S)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate is COC(=O)C1O[C@@H](O/C(=N/c2ccccc2)C(F)(F)F)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (3S,4S,6S)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate?
The InChIKey is YIVKGVGMDKWGAE-OOWIUDGKSA-N. The full InChI is InChI=1S/C21H22F3NO10/c1-10(26)31-14-15(32-11(2)27)17(33-12(3)28)19(34-16(14)18(29)30-4)35-20(21(22,23)24)25-13-8-6-5-7-9-13/h5-9,14-17,19H,1-4H3/b25-20+/t14-,15-,16?,17?,19-/m0/s1.
What are the key properties of methyl (3S,4S,6S)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate?
methyl (3S,4S,6S)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate has a molecular weight of 505.40 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S,6S)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate is sourced from PubChem (CID 71260076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).