[(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl (1Z)-N-[(1S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimidate

C34H45F6NO9 — CID 58318303

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

[(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl (1Z)-N-[(1S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimidate (PubChem CID 58318303) has the molecular formula C34H45F6NO9 and a molecular weight of 725.72 g/mol. Its IUPAC name is [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl (1Z)-N-[(1S,5R,8S,9R,10R,12R,13R)-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: [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl (1Z)-N-[(1S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimidate
• PubChem CID: 58318303
• Molecular Formula: C34H45F6NO9
• Molecular Weight: 725.72 g/mol
• Exact Mass: 725.30
• IUPAC Name: [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl (1Z)-N-[(1S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimidate
• SMILES: C/C(=N/[C@@]1(C(F)(F)F)O[C@@H]2O[C@]3(C)CCC4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3)OCC1=C(C(F)(F)F)O[C@@H]2O[C@@]3(C)CCC4[C@H](C)CC[C@@H]1[C@]42OO3
• InChI: InChI=1S/C34H45F6NO9/c1-16-7-9-23-18(3)32(34(38,39)40,46-27-30(23)21(16)11-14-29(6,45-27)48-49-30)41-19(4)42-15-20-24-10-8-17(2)22-12-13-28(5)44-26(31(22,24)50-47-28)43-25(20)33(35,36)37/h16-18,21-24,26-27H,7-15H2,1-6H3/b41-19-/t16-,17-,18-,21?,22?,23+,24+,26-,27+,28-,29+,30-,31-,32-/m1/s1
• InChIKey: GOWYKDKAJWUPTH-YQNHJHKUSA-N
• XLogP: 7.62
• TPSA: 95.43 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.72
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl (1Z)-N-[(1S,5R,8S,9R,10R,12R,13R)-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 [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl (1Z)-N-[(1S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimidate (CID 58318303) is [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl (1Z)-N-[(1S,5R,8S,9R,10R,12R,13R)-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 [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl (1Z)-N-[(1S,5R,8S,9R,10R,12R,13R)-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 [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl (1Z)-N-[(1S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimidate is C/C(=N/[C@@]1(C(F)(F)F)O[C@@H]2O[C@]3(C)CCC4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3)OCC1=C(C(F)(F)F)O[C@@H]2O[C@@]3(C)CCC4[C@H](C)CC[C@@H]1[C@]42OO3.

What is the InChIKey of [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl (1Z)-N-[(1S,5R,8S,9R,10R,12R,13R)-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 GOWYKDKAJWUPTH-YQNHJHKUSA-N. The full InChI is InChI=1S/C34H45F6NO9/c1-16-7-9-23-18(3)32(34(38,39)40,46-27-30(23)21(16)11-14-29(6,45-27)48-49-30)41-19(4)42-15-20-24-10-8-17(2)22-12-13-28(5)44-26(31(22,24)50-47-28)43-25(20)33(35,36)37/h16-18,21-24,26-27H,7-15H2,1-6H3/b41-19-/t16-,17-,18-,21?,22?,23+,24+,26-,27+,28-,29+,30-,31-,32-/m1/s1.

What are the key properties of [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl (1Z)-N-[(1S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimidate?

[(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl (1Z)-N-[(1S,5R,8S,9R,10R,12R,13R)-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 725.72 g/mol, XLogP of 7.62, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl (1Z)-N-[(1S,5R,8S,9R,10R,12R,13R)-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 58318303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).