(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-10-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethylsulfonylmethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C34H48F6O12S — CID 89197643

About (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-10-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethylsulfonylmethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-10-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethylsulfonylmethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 89197643) has the molecular formula C34H48F6O12S and a molecular weight of 794.80 g/mol. Its IUPAC name is (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-10-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethylsulfonylmethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

• Compound Name: (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-10-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethylsulfonylmethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
• PubChem CID: 89197643
• Molecular Formula: C34H48F6O12S
• Molecular Weight: 794.80 g/mol
• Exact Mass: 794.28
• IUPAC Name: (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-10-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethylsulfonylmethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
• SMILES: C[C@@H]1CC[C@H]2[C@@H](C)[C@](OCS(=O)(=O)CO[C@@]3(C(F)(F)F)O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
• InChI: InChI=1S/C34H48F6O12S/c1-17-7-9-23-19(3)31(33(35,36)37,47-25-29(23)21(17)11-13-27(5,45-25)49-51-29)43-15-53(41,42)16-44-32(34(38,39)40)20(4)24-10-8-18(2)22-12-14-28(6)46-26(48-32)30(22,24)52-50-28/h17-26H,7-16H2,1-6H3/t17-,18-,19-,20-,21+,22+,23+,24+,25+,26+,27+,28+,29-,30-,31-,32-/m1/s1
• InChIKey: RRCPRJQQDLCOFU-REJHDOQSSA-N
• XLogP: 6.63
• TPSA: 126.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.80
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-10-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethylsulfonylmethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

The IUPAC name of (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-10-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethylsulfonylmethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 89197643) is (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-10-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethylsulfonylmethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

What is the SMILES notation for (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-10-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethylsulfonylmethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

The canonical SMILES for (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-10-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethylsulfonylmethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C[C@@H]1CC[C@H]2[C@@H](C)[C@](OCS(=O)(=O)CO[C@@]3(C(F)(F)F)O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4.

What is the InChIKey of (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-10-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethylsulfonylmethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

The InChIKey is RRCPRJQQDLCOFU-REJHDOQSSA-N. The full InChI is InChI=1S/C34H48F6O12S/c1-17-7-9-23-19(3)31(33(35,36)37,47-25-29(23)21(17)11-13-27(5,45-25)49-51-29)43-15-53(41,42)16-44-32(34(38,39)40)20(4)24-10-8-18(2)22-12-14-28(6)46-26(48-32)30(22,24)52-50-28/h17-26H,7-16H2,1-6H3/t17-,18-,19-,20-,21+,22+,23+,24+,25+,26+,27+,28+,29-,30-,31-,32-/m1/s1.

What are the key properties of (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-10-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethylsulfonylmethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-10-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethylsulfonylmethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 794.80 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-10-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethylsulfonylmethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 89197643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).