(1S,5R,8S,9R,10S,12S,13R)-10-bromo-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;1-[[(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]-5-[[(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]oxymethyl]triazole;prop-2-yn-1-ol;(1S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-ynoxy-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C73H96BrF12N3O19 — CID 159057883

About (1S,5R,8S,9R,10S,12S,13R)-10-bromo-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;1-[[(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]-5-[[(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]oxymethyl]triazole;prop-2-yn-1-ol;(1S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-ynoxy-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

(1S,5R,8S,9R,10S,12S,13R)-10-bromo-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;1-[[(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]-5-[[(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]oxymethyl]triazole;prop-2-yn-1-ol;(1S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-ynoxy-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 159057883) has the molecular formula C73H96BrF12N3O19 and a molecular weight of 1627.45 g/mol. Its IUPAC name is (1S,5R,8S,9R,10S,12S,13R)-10-bromo-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;1-[[(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]-5-[[(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]oxymethyl]triazole;prop-2-yn-1-ol;(1S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-ynoxy-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

• Compound Name: (1S,5R,8S,9R,10S,12S,13R)-10-bromo-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;1-[[(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]-5-[[(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]oxymethyl]triazole;prop-2-yn-1-ol;(1S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-ynoxy-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
• PubChem CID: 159057883
• Molecular Formula: C73H96BrF12N3O19
• Molecular Weight: 1627.45 g/mol
• Exact Mass: 1625.56
• IUPAC Name: (1S,5R,8S,9R,10S,12S,13R)-10-bromo-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;1-[[(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]-5-[[(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]oxymethyl]triazole;prop-2-yn-1-ol;(1S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-ynoxy-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
• SMILES: C#CCO.C#CCO[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.C[C@@H]1CC[C@H]2C(Cn3nncc3CO[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.C[C@@H]1CC[C@H]2[C@@H](C)[C@](Br)(C(F)(F)F)O[C@@H]3O[C@]4(C)CCC1[C@]32OO4
• InChI: InChI=1S/C35H45F6N3O9.C19H25F3O5.C16H22BrF3O4.C3H4O/c1-17-6-8-24-19(3)33(35(39,40)41,49-28-31(24)22(17)10-13-30(5,48-28)51-52-31)45-16-20-14-42-43-44(20)15-21-25-9-7-18(2)23-11-12-29(4)47-27(32(23,25)53-50-29)46-26(21)34(36,37)38;1-5-10-23-18(19(20,21)22)12(3)14-7-6-11(2)13-8-9-16(4)24-15(25-18)17(13,14)27-26-16;1-8-4-5-11-9(2)15(17,16(18,19)20)22-12-14(11)10(8)6-7-13(3,21-12)23-24-14;1-2-3-4/h14,17-19,22-25,27-28H,6-13,15-16H2,1-5H3;1,11-15H,6-10H2,2-4H3;8-12H,4-7H2,1-3H3;1,4H,3H2/t17-,18-,19-,22?,23?,24+,25+,27-,28+,29-,30+,31-,32-,33-;11-,12-,13?,14+,15+,16+,17-,18-;8-,9-,10?,11+,12+,13+,14-,15-;/m111./s1
• InChIKey: JYBZBWOPWUWHNA-CCKUVQKMSA-N
• XLogP: 14.91
• TPSA: 217.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 7
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1627.45
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,5R,8S,9R,10S,12S,13R)-10-bromo-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;1-[[(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]-5-[[(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]oxymethyl]triazole;prop-2-yn-1-ol;(1S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-ynoxy-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

The IUPAC name of (1S,5R,8S,9R,10S,12S,13R)-10-bromo-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;1-[[(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]-5-[[(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]oxymethyl]triazole;prop-2-yn-1-ol;(1S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-ynoxy-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 159057883) is (1S,5R,8S,9R,10S,12S,13R)-10-bromo-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;1-[[(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]-5-[[(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]oxymethyl]triazole;prop-2-yn-1-ol;(1S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-ynoxy-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

What is the SMILES notation for (1S,5R,8S,9R,10S,12S,13R)-10-bromo-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;1-[[(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]-5-[[(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]oxymethyl]triazole;prop-2-yn-1-ol;(1S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-ynoxy-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

The canonical SMILES for (1S,5R,8S,9R,10S,12S,13R)-10-bromo-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;1-[[(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]-5-[[(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]oxymethyl]triazole;prop-2-yn-1-ol;(1S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-ynoxy-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C#CCO.C#CCO[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.C[C@@H]1CC[C@H]2C(Cn3nncc3CO[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.C[C@@H]1CC[C@H]2[C@@H](C)[C@](Br)(C(F)(F)F)O[C@@H]3O[C@]4(C)CCC1[C@]32OO4.

What is the InChIKey of (1S,5R,8S,9R,10S,12S,13R)-10-bromo-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;1-[[(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]-5-[[(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]oxymethyl]triazole;prop-2-yn-1-ol;(1S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-ynoxy-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

The InChIKey is JYBZBWOPWUWHNA-CCKUVQKMSA-N. The full InChI is InChI=1S/C35H45F6N3O9.C19H25F3O5.C16H22BrF3O4.C3H4O/c1-17-6-8-24-19(3)33(35(39,40)41,49-28-31(24)22(17)10-13-30(5,48-28)51-52-31)45-16-20-14-42-43-44(20)15-21-25-9-7-18(2)23-11-12-29(4)47-27(32(23,25)53-50-29)46-26(21)34(36,37)38;1-5-10-23-18(19(20,21)22)12(3)14-7-6-11(2)13-8-9-16(4)24-15(25-18)17(13,14)27-26-16;1-8-4-5-11-9(2)15(17,16(18,19)20)22-12-14(11)10(8)6-7-13(3,21-12)23-24-14;1-2-3-4/h14,17-19,22-25,27-28H,6-13,15-16H2,1-5H3;1,11-15H,6-10H2,2-4H3;8-12H,4-7H2,1-3H3;1,4H,3H2/t17-,18-,19-,22?,23?,24+,25+,27-,28+,29-,30+,31-,32-,33-;11-,12-,13?,14+,15+,16+,17-,18-;8-,9-,10?,11+,12+,13+,14-,15-;/m111./s1.

What are the key properties of (1S,5R,8S,9R,10S,12S,13R)-10-bromo-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;1-[[(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]-5-[[(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]oxymethyl]triazole;prop-2-yn-1-ol;(1S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-ynoxy-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

(1S,5R,8S,9R,10S,12S,13R)-10-bromo-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;1-[[(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]-5-[[(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]oxymethyl]triazole;prop-2-yn-1-ol;(1S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-ynoxy-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 1627.45 g/mol, XLogP of 14.91, 7 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,8S,9R,10S,12S,13R)-10-bromo-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;1-[[(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]-5-[[(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]oxymethyl]triazole;prop-2-yn-1-ol;(1S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-ynoxy-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 159057883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).