(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-9-[[(E)-4-[[(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]but-2-enoxy]methyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene

C36H48F6O10 — CID 88934510

About (1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-9-[[(E)-4-[[(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]but-2-enoxy]methyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene

(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-9-[[(E)-4-[[(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]but-2-enoxy]methyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene (PubChem CID 88934510) has the molecular formula C36H48F6O10 and a molecular weight of 754.76 g/mol. Its IUPAC name is (1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-9-[[(E)-4-[[(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]but-2-enoxy]methyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene.

Molecular Properties

• Compound Name: (1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-9-[[(E)-4-[[(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]but-2-enoxy]methyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene
• PubChem CID: 88934510
• Molecular Formula: C36H48F6O10
• Molecular Weight: 754.76 g/mol
• Exact Mass: 754.32
• IUPAC Name: (1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-9-[[(E)-4-[[(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]but-2-enoxy]methyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene
• SMILES: C[C@@H]1CC[C@H]2C(COC/C=C/CO[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/C36H48F6O10/c1-19-8-10-25-21(3)34(36(40,41)42,48-29-32(25)23(19)12-15-31(5,47-29)50-51-32)44-17-7-6-16-43-18-22-26-11-9-20(2)24-13-14-30(4)46-28(33(24,26)52-49-30)45-27(22)35(37,38)39/h6-7,19-21,23-26,28-29H,8-18H2,1-5H3/b7-6+/t19-,20-,21-,23?,24?,25+,26+,28-,29+,30+,31+,32-,33-,34-/m1/s1
• InChIKey: HRXQXVZUROUNCJ-PLBKLRIJSA-N
• XLogP: 7.78
• TPSA: 92.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.76
LogP ≤ 5	7.78
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-9-[[(E)-4-[[(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]but-2-enoxy]methyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene?

The IUPAC name of (1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-9-[[(E)-4-[[(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]but-2-enoxy]methyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene (CID 88934510) is (1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-9-[[(E)-4-[[(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]but-2-enoxy]methyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene.

What is the SMILES notation for (1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-9-[[(E)-4-[[(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]but-2-enoxy]methyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene?

The canonical SMILES for (1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-9-[[(E)-4-[[(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]but-2-enoxy]methyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene is C[C@@H]1CC[C@H]2C(COC/C=C/CO[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 (1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-9-[[(E)-4-[[(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]but-2-enoxy]methyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene?

The InChIKey is HRXQXVZUROUNCJ-PLBKLRIJSA-N. The full InChI is InChI=1S/C36H48F6O10/c1-19-8-10-25-21(3)34(36(40,41)42,48-29-32(25)23(19)12-15-31(5,47-29)50-51-32)44-17-7-6-16-43-18-22-26-11-9-20(2)24-13-14-30(4)46-28(33(24,26)52-49-30)45-27(22)35(37,38)39/h6-7,19-21,23-26,28-29H,8-18H2,1-5H3/b7-6+/t19-,20-,21-,23?,24?,25+,26+,28-,29+,30+,31+,32-,33-,34-/m1/s1.

What are the key properties of (1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-9-[[(E)-4-[[(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]but-2-enoxy]methyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene?

(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-9-[[(E)-4-[[(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]but-2-enoxy]methyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene has a molecular weight of 754.76 g/mol, XLogP of 7.78, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-9-[[(E)-4-[[(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]but-2-enoxy]methyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene is sourced from PubChem (CID 88934510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).