methyl (2S,4R,5R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C34H33F3N2O14 — CID 134865052

IUPACmethyl (2S,4R,5R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(O/C(=N/c2ccccc2)C(F)(F)F)C[C@@H](OC(C)=O)[C@@H](N2C(=O)c3ccccc3C2=O)C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C34H33F3N2O14/c1-17(40)48-16-25(50-19(3)42)27(51-20(4)43)28-26(39-29(44)22-13-9-10-14-23(22)30(39)45)24(49-18(2)41)15-33(52-28,32(46)47-5)53-31(34(35,36)37)38-21-11-7-6-8-12-21/h6-14,24-28H,15-16H2,1-5H3/b38-31+/t24-,25-,26-,27-,28?,33+/m1/s1
InChIKeyGIOLOHNHMXVCBK-IWBNCZSKSA-N
MW750.63 g/mol
LogP2.98
Rot. Bonds11

About methyl (2S,4R,5R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2S,4R,5R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 134865052) has the molecular formula C34H33F3N2O14 and a molecular weight of 750.63 g/mol. Its IUPAC name is methyl (2S,4R,5R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R,5R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID134865052
Molecular FormulaC34H33F3N2O14
Molecular Weight750.63 g/mol
Exact Mass750.19
IUPAC Namemethyl (2S,4R,5R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(O/C(=N/c2ccccc2)C(F)(F)F)C[C@@H](OC(C)=O)[C@@H](N2C(=O)c3ccccc3C2=O)C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C34H33F3N2O14/c1-17(40)48-16-25(50-19(3)42)27(51-20(4)43)28-26(39-29(44)22-13-9-10-14-23(22)30(39)45)24(49-18(2)41)15-33(52-28,32(46)47-5)53-31(34(35,36)37)38-21-11-7-6-8-12-21/h6-14,24-28H,15-16H2,1-5H3/b38-31+/t24-,25-,26-,27-,28?,33+/m1/s1
InChIKeyGIOLOHNHMXVCBK-IWBNCZSKSA-N
XLogP2.98
TPSA199.70 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.63
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (2S,4R,5R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R,5R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2S,4R,5R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 134865052) is methyl (2S,4R,5R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4R,5R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,4R,5R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(O/C(=N/c2ccccc2)C(F)(F)F)C[C@@H](OC(C)=O)[C@@H](N2C(=O)c3ccccc3C2=O)C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2S,4R,5R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is GIOLOHNHMXVCBK-IWBNCZSKSA-N. The full InChI is InChI=1S/C34H33F3N2O14/c1-17(40)48-16-25(50-19(3)42)27(51-20(4)43)28-26(39-29(44)22-13-9-10-14-23(22)30(39)45)24(49-18(2)41)15-33(52-28,32(46)47-5)53-31(34(35,36)37)38-21-11-7-6-8-12-21/h6-14,24-28H,15-16H2,1-5H3/b38-31+/t24-,25-,26-,27-,28?,33+/m1/s1.
What are the key properties of methyl (2S,4R,5R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2S,4R,5R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 750.63 g/mol, XLogP of 2.98, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R,5R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 134865052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).