(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-9-[2-[[(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]oxy]ethoxymethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene

C34H46F6O10 — CID 58318327

About (1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-9-[2-[[(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]oxy]ethoxymethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene

(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-9-[2-[[(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]oxy]ethoxymethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene (PubChem CID 58318327) has the molecular formula C34H46F6O10 and a molecular weight of 728.72 g/mol. Its IUPAC name is (1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-9-[2-[[(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]oxy]ethoxymethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene.

Molecular Properties

• Compound Name: (1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-9-[2-[[(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]oxy]ethoxymethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene
• PubChem CID: 58318327
• Molecular Formula: C34H46F6O10
• Molecular Weight: 728.72 g/mol
• Exact Mass: 728.30
• IUPAC Name: (1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-9-[2-[[(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]oxy]ethoxymethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene
• SMILES: C[C@@H]1CC[C@H]2C(COCCO[C@@]3(C(F)(F)F)O[C@@H]4O[C@]5(C)CCC6[C@H](C)CC[C@@H]([C@H]3C)[C@]64OO5)=C(C(F)(F)F)O[C@@H]3O[C@@]4(C)CCC1[C@]32OO4
• InChI: InChI=1S/C34H46F6O10/c1-17-6-8-23-19(3)32(34(38,39)40,46-27-30(23)21(17)10-13-29(5,45-27)48-49-30)42-15-14-41-16-20-24-9-7-18(2)22-11-12-28(4)44-26(31(22,24)50-47-28)43-25(20)33(35,36)37/h17-19,21-24,26-27H,6-16H2,1-5H3/t17-,18-,19-,21?,22?,23+,24+,26-,27+,28-,29+,30-,31-,32-/m1/s1
• InChIKey: RFXYHIDDUOLTEA-ZZPJJOTOSA-N
• XLogP: 7.22
• TPSA: 92.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.72
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-9-[2-[[(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]oxy]ethoxymethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene?

The IUPAC name of (1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-9-[2-[[(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]oxy]ethoxymethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene (CID 58318327) is (1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-9-[2-[[(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]oxy]ethoxymethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene.

What is the SMILES notation for (1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-9-[2-[[(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]oxy]ethoxymethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene?

The canonical SMILES for (1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-9-[2-[[(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]oxy]ethoxymethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene is C[C@@H]1CC[C@H]2C(COCCO[C@@]3(C(F)(F)F)O[C@@H]4O[C@]5(C)CCC6[C@H](C)CC[C@@H]([C@H]3C)[C@]64OO5)=C(C(F)(F)F)O[C@@H]3O[C@@]4(C)CCC1[C@]32OO4.

What is the InChIKey of (1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-9-[2-[[(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]oxy]ethoxymethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene?

The InChIKey is RFXYHIDDUOLTEA-ZZPJJOTOSA-N. The full InChI is InChI=1S/C34H46F6O10/c1-17-6-8-23-19(3)32(34(38,39)40,46-27-30(23)21(17)10-13-29(5,45-27)48-49-30)42-15-14-41-16-20-24-9-7-18(2)22-11-12-28(4)44-26(31(22,24)50-47-28)43-25(20)33(35,36)37/h17-19,21-24,26-27H,6-16H2,1-5H3/t17-,18-,19-,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)-9-[2-[[(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]oxy]ethoxymethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene?

(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-9-[2-[[(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]oxy]ethoxymethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene has a molecular weight of 728.72 g/mol, XLogP of 7.22, 6 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)-9-[2-[[(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]oxy]ethoxymethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene is sourced from PubChem (CID 58318327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).