[(E)-4-[[(1R,5R,8S,12R,13R)-5-methyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]but-2-enyl] N-[(1R,5R,8S,9R,10R,12R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimidate

C37H49F6NO10 — CID 162586931

IUPAC[(E)-4-[[(1R,5R,8S,12R,13R)-5-methyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]but-2-enyl] N-[(1R,5R,8S,9R,10R,12R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimidate
SMILESCC(=N[C@@]1(C(F)(F)F)O[C@@H]2O[C@@]3(C)CCC4[C@H](C)CCC([C@H]1C)C42OO3)OC/C=C/COCC1=C(C(F)(F)F)O[C@@H]2O[C@H]3CCC4[C@H](C)CC[C@@H]1[C@]42OO3
InChIInChI=1S/C37H49F6NO10/c1-19-9-11-27-23(29(36(38,39)40)48-30-34(27)24(19)12-13-28(47-30)51-53-34)18-45-16-6-7-17-46-22(4)44-35(37(41,42)43)21(3)26-10-8-20(2)25-14-15-32(5)49-31(50-35)33(25,26)54-52-32/h6-7,19-21,24-28,30-31H,8-18H2,1-5H3/b7-6+,44-22?/t19-,20-,21-,24?,25?,26?,27+,28-,30+,31+,32-,33?,34-,35-/m1/s1
InChIKeyRHGIFIZWRFSYBK-HZCDLBJGSA-N
MW781.78 g/mol
LogP7.81
Rot. Bonds7

About [(E)-4-[[(1R,5R,8S,12R,13R)-5-methyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]but-2-enyl] N-[(1R,5R,8S,9R,10R,12R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimidate

[(E)-4-[[(1R,5R,8S,12R,13R)-5-methyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]but-2-enyl] N-[(1R,5R,8S,9R,10R,12R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimidate (PubChem CID 162586931) has the molecular formula C37H49F6NO10 and a molecular weight of 781.78 g/mol. Its IUPAC name is [(E)-4-[[(1R,5R,8S,12R,13R)-5-methyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]but-2-enyl] N-[(1R,5R,8S,9R,10R,12R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimidate.

Molecular Properties

Compound Name[(E)-4-[[(1R,5R,8S,12R,13R)-5-methyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]but-2-enyl] N-[(1R,5R,8S,9R,10R,12R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimidate
PubChem CID162586931
Molecular FormulaC37H49F6NO10
Molecular Weight781.78 g/mol
Exact Mass781.33
IUPAC Name[(E)-4-[[(1R,5R,8S,12R,13R)-5-methyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]but-2-enyl] N-[(1R,5R,8S,9R,10R,12R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimidate
SMILESCC(=N[C@@]1(C(F)(F)F)O[C@@H]2O[C@@]3(C)CCC4[C@H](C)CCC([C@H]1C)C42OO3)OC/C=C/COCC1=C(C(F)(F)F)O[C@@H]2O[C@H]3CCC4[C@H](C)CC[C@@H]1[C@]42OO3
InChIInChI=1S/C37H49F6NO10/c1-19-9-11-27-23(29(36(38,39)40)48-30-34(27)24(19)12-13-28(47-30)51-53-34)18-45-16-6-7-17-46-22(4)44-35(37(41,42)43)21(3)26-10-8-20(2)25-14-15-32(5)49-31(50-35)33(25,26)54-52-32/h6-7,19-21,24-28,30-31H,8-18H2,1-5H3/b7-6+,44-22?/t19-,20-,21-,24?,25?,26?,27+,28-,30+,31+,32-,33?,34-,35-/m1/s1
InChIKeyRHGIFIZWRFSYBK-HZCDLBJGSA-N
XLogP7.81
TPSA104.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.78
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(E)-4-[[(1R,5R,8S,12R,13R)-5-methyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]but-2-enyl] N-[(1R,5R,8S,9R,10R,12R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-[[(1R,5R,8S,12R,13R)-5-methyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]but-2-enyl] N-[(1R,5R,8S,9R,10R,12R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimidate?
The IUPAC name of [(E)-4-[[(1R,5R,8S,12R,13R)-5-methyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]but-2-enyl] N-[(1R,5R,8S,9R,10R,12R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimidate (CID 162586931) is [(E)-4-[[(1R,5R,8S,12R,13R)-5-methyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]but-2-enyl] N-[(1R,5R,8S,9R,10R,12R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimidate.
What is the SMILES notation for [(E)-4-[[(1R,5R,8S,12R,13R)-5-methyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]but-2-enyl] N-[(1R,5R,8S,9R,10R,12R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimidate?
The canonical SMILES for [(E)-4-[[(1R,5R,8S,12R,13R)-5-methyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]but-2-enyl] N-[(1R,5R,8S,9R,10R,12R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimidate is CC(=N[C@@]1(C(F)(F)F)O[C@@H]2O[C@@]3(C)CCC4[C@H](C)CCC([C@H]1C)C42OO3)OC/C=C/COCC1=C(C(F)(F)F)O[C@@H]2O[C@H]3CCC4[C@H](C)CC[C@@H]1[C@]42OO3.
What is the InChIKey of [(E)-4-[[(1R,5R,8S,12R,13R)-5-methyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]but-2-enyl] N-[(1R,5R,8S,9R,10R,12R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimidate?
The InChIKey is RHGIFIZWRFSYBK-HZCDLBJGSA-N. The full InChI is InChI=1S/C37H49F6NO10/c1-19-9-11-27-23(29(36(38,39)40)48-30-34(27)24(19)12-13-28(47-30)51-53-34)18-45-16-6-7-17-46-22(4)44-35(37(41,42)43)21(3)26-10-8-20(2)25-14-15-32(5)49-31(50-35)33(25,26)54-52-32/h6-7,19-21,24-28,30-31H,8-18H2,1-5H3/b7-6+,44-22?/t19-,20-,21-,24?,25?,26?,27+,28-,30+,31+,32-,33?,34-,35-/m1/s1.
What are the key properties of [(E)-4-[[(1R,5R,8S,12R,13R)-5-methyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]but-2-enyl] N-[(1R,5R,8S,9R,10R,12R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimidate?
[(E)-4-[[(1R,5R,8S,12R,13R)-5-methyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]but-2-enyl] N-[(1R,5R,8S,9R,10R,12R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimidate has a molecular weight of 781.78 g/mol, XLogP of 7.81, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[[(1R,5R,8S,12R,13R)-5-methyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]but-2-enyl] N-[(1R,5R,8S,9R,10R,12R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimidate is sourced from PubChem (CID 162586931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).