(1S,4S,5R,8S,9R,10R,12R,13R)-10-(2-bromoethoxy)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[2-[2-[[(1S,4S,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]ethylsulfanyl]ethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C54H81BrF6O15S — CID 159119925

IUPAC(1S,4S,5R,8S,9R,10R,12R,13R)-10-(2-bromoethoxy)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[2-[2-[[(1S,4S,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]ethylsulfanyl]ethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@@H]1CC[C@H]2[C@@H](C)[C@@](C)(OCCSCCO[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)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4.C[C@@H]1CC[C@H]2[C@@H](C)[C@](OCCBr)(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C36H55F3O10S.C18H26BrF3O5/c1-20-8-10-26-22(3)32(7,44-28-33(26)24(20)12-14-30(5,42-28)46-48-33)40-16-18-50-19-17-41-35(36(37,38)39)23(4)27-11-9-21(2)25-13-15-31(6)43-29(45-35)34(25,27)49-47-31;1-10-4-5-13-11(2)17(18(20,21)22,23-9-8-19)25-14-16(13)12(10)6-7-15(3,24-14)26-27-16/h20-29H,8-19H2,1-7H3;10-14H,4-9H2,1-3H3/t20-,21-,22-,23-,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35-;10-,11-,12+,13+,14+,15+,16-,17-/m11/s1
InChIKeyKFOGXDLUVFMTTG-JDQJUQCLSA-N
MW1196.19 g/mol
LogP12.03
Rot. Bonds11

About (1S,4S,5R,8S,9R,10R,12R,13R)-10-(2-bromoethoxy)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[2-[2-[[(1S,4S,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]ethylsulfanyl]ethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

(1S,4S,5R,8S,9R,10R,12R,13R)-10-(2-bromoethoxy)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[2-[2-[[(1S,4S,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]ethylsulfanyl]ethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 159119925) has the molecular formula C54H81BrF6O15S and a molecular weight of 1196.19 g/mol. Its IUPAC name is (1S,4S,5R,8S,9R,10R,12R,13R)-10-(2-bromoethoxy)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[2-[2-[[(1S,4S,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]ethylsulfanyl]ethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

Compound Name(1S,4S,5R,8S,9R,10R,12R,13R)-10-(2-bromoethoxy)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[2-[2-[[(1S,4S,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]ethylsulfanyl]ethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID159119925
Molecular FormulaC54H81BrF6O15S
Molecular Weight1196.19 g/mol
Exact Mass1194.44
IUPAC Name(1S,4S,5R,8S,9R,10R,12R,13R)-10-(2-bromoethoxy)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[2-[2-[[(1S,4S,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]ethylsulfanyl]ethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@@H]1CC[C@H]2[C@@H](C)[C@@](C)(OCCSCCO[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)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4.C[C@@H]1CC[C@H]2[C@@H](C)[C@](OCCBr)(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C36H55F3O10S.C18H26BrF3O5/c1-20-8-10-26-22(3)32(7,44-28-33(26)24(20)12-14-30(5,42-28)46-48-33)40-16-18-50-19-17-41-35(36(37,38)39)23(4)27-11-9-21(2)25-13-15-31(6)43-29(45-35)34(25,27)49-47-31;1-10-4-5-13-11(2)17(18(20,21)22,23-9-8-19)25-14-16(13)12(10)6-7-15(3,24-14)26-27-16/h20-29H,8-19H2,1-7H3;10-14H,4-9H2,1-3H3/t20-,21-,22-,23-,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35-;10-,11-,12+,13+,14+,15+,16-,17-/m11/s1
InChIKeyKFOGXDLUVFMTTG-JDQJUQCLSA-N
XLogP12.03
TPSA138.45 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001196.19
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,8S,9R,10R,12R,13R)-10-(2-bromoethoxy)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[2-[2-[[(1S,4S,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]ethylsulfanyl]ethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8S,9R,10R,12R,13R)-10-(2-bromoethoxy)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[2-[2-[[(1S,4S,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]ethylsulfanyl]ethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The IUPAC name of (1S,4S,5R,8S,9R,10R,12R,13R)-10-(2-bromoethoxy)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[2-[2-[[(1S,4S,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]ethylsulfanyl]ethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 159119925) is (1S,4S,5R,8S,9R,10R,12R,13R)-10-(2-bromoethoxy)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[2-[2-[[(1S,4S,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]ethylsulfanyl]ethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.
What is the SMILES notation for (1S,4S,5R,8S,9R,10R,12R,13R)-10-(2-bromoethoxy)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[2-[2-[[(1S,4S,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]ethylsulfanyl]ethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The canonical SMILES for (1S,4S,5R,8S,9R,10R,12R,13R)-10-(2-bromoethoxy)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[2-[2-[[(1S,4S,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]ethylsulfanyl]ethoxy]-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@@](C)(OCCSCCO[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)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4.C[C@@H]1CC[C@H]2[C@@H](C)[C@](OCCBr)(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,10R,12R,13R)-10-(2-bromoethoxy)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[2-[2-[[(1S,4S,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]ethylsulfanyl]ethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is KFOGXDLUVFMTTG-JDQJUQCLSA-N. The full InChI is InChI=1S/C36H55F3O10S.C18H26BrF3O5/c1-20-8-10-26-22(3)32(7,44-28-33(26)24(20)12-14-30(5,42-28)46-48-33)40-16-18-50-19-17-41-35(36(37,38)39)23(4)27-11-9-21(2)25-13-15-31(6)43-29(45-35)34(25,27)49-47-31;1-10-4-5-13-11(2)17(18(20,21)22,23-9-8-19)25-14-16(13)12(10)6-7-15(3,24-14)26-27-16/h20-29H,8-19H2,1-7H3;10-14H,4-9H2,1-3H3/t20-,21-,22-,23-,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35-;10-,11-,12+,13+,14+,15+,16-,17-/m11/s1.
What are the key properties of (1S,4S,5R,8S,9R,10R,12R,13R)-10-(2-bromoethoxy)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[2-[2-[[(1S,4S,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]ethylsulfanyl]ethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
(1S,4S,5R,8S,9R,10R,12R,13R)-10-(2-bromoethoxy)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[2-[2-[[(1S,4S,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]ethylsulfanyl]ethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 1196.19 g/mol, XLogP of 12.03, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8S,9R,10R,12R,13R)-10-(2-bromoethoxy)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-10-[2-[2-[[(1S,4S,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]ethylsulfanyl]ethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 159119925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).