bis[[(1S,4S,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] pyridine-2,6-dicarboxylate

C39H43F6NO12 — CID 59539368

IUPACbis[[(1S,4S,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] pyridine-2,6-dicarboxylate
SMILESC[C@@H]1CC[C@H]2C(COC(=O)c3cccc(C(=O)OCC4=C(C(F)(F)F)O[C@@H]5O[C@]6(C)CC[C@H]7[C@H](C)CC[C@@H]4[C@@]57OO6)n3)=C(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C39H43F6NO12/c1-18-8-10-24-20(28(38(40,41)42)51-32-36(24)22(18)12-14-34(3,53-32)55-57-36)16-49-30(47)26-6-5-7-27(46-26)31(48)50-17-21-25-11-9-19(2)23-13-15-35(4)54-33(37(23,25)58-56-35)52-29(21)39(43,44)45/h5-7,18-19,22-25,32-33H,8-17H2,1-4H3/t18-,19-,22+,23+,24+,25+,32-,33-,34+,35+,36-,37-/m1/s1
InChIKeyKWGZZNXGIUGULX-WKLYNBCGSA-N
MW831.76 g/mol
LogP7.52
Rot. Bonds6

About bis[[(1S,4S,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] pyridine-2,6-dicarboxylate

bis[[(1S,4S,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] pyridine-2,6-dicarboxylate (PubChem CID 59539368) has the molecular formula C39H43F6NO12 and a molecular weight of 831.76 g/mol. Its IUPAC name is bis[[(1S,4S,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] pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namebis[[(1S,4S,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] pyridine-2,6-dicarboxylate
PubChem CID59539368
Molecular FormulaC39H43F6NO12
Molecular Weight831.76 g/mol
Exact Mass831.27
IUPAC Namebis[[(1S,4S,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] pyridine-2,6-dicarboxylate
SMILESC[C@@H]1CC[C@H]2C(COC(=O)c3cccc(C(=O)OCC4=C(C(F)(F)F)O[C@@H]5O[C@]6(C)CC[C@H]7[C@H](C)CC[C@@H]4[C@@]57OO6)n3)=C(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C39H43F6NO12/c1-18-8-10-24-20(28(38(40,41)42)51-32-36(24)22(18)12-14-34(3,53-32)55-57-36)16-49-30(47)26-6-5-7-27(46-26)31(48)50-17-21-25-11-9-19(2)23-13-15-35(4)54-33(37(23,25)58-56-35)52-29(21)39(43,44)45/h5-7,18-19,22-25,32-33H,8-17H2,1-4H3/t18-,19-,22+,23+,24+,25+,32-,33-,34+,35+,36-,37-/m1/s1
InChIKeyKWGZZNXGIUGULX-WKLYNBCGSA-N
XLogP7.52
TPSA139.33 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.76
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze bis[[(1S,4S,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] pyridine-2,6-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[[(1S,4S,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] pyridine-2,6-dicarboxylate?
The IUPAC name of bis[[(1S,4S,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] pyridine-2,6-dicarboxylate (CID 59539368) is bis[[(1S,4S,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] pyridine-2,6-dicarboxylate.
What is the SMILES notation for bis[[(1S,4S,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] pyridine-2,6-dicarboxylate?
The canonical SMILES for bis[[(1S,4S,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] pyridine-2,6-dicarboxylate is C[C@@H]1CC[C@H]2C(COC(=O)c3cccc(C(=O)OCC4=C(C(F)(F)F)O[C@@H]5O[C@]6(C)CC[C@H]7[C@H](C)CC[C@@H]4[C@@]57OO6)n3)=C(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4.
What is the InChIKey of bis[[(1S,4S,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] pyridine-2,6-dicarboxylate?
The InChIKey is KWGZZNXGIUGULX-WKLYNBCGSA-N. The full InChI is InChI=1S/C39H43F6NO12/c1-18-8-10-24-20(28(38(40,41)42)51-32-36(24)22(18)12-14-34(3,53-32)55-57-36)16-49-30(47)26-6-5-7-27(46-26)31(48)50-17-21-25-11-9-19(2)23-13-15-35(4)54-33(37(23,25)58-56-35)52-29(21)39(43,44)45/h5-7,18-19,22-25,32-33H,8-17H2,1-4H3/t18-,19-,22+,23+,24+,25+,32-,33-,34+,35+,36-,37-/m1/s1.
What are the key properties of bis[[(1S,4S,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] pyridine-2,6-dicarboxylate?
bis[[(1S,4S,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] pyridine-2,6-dicarboxylate has a molecular weight of 831.76 g/mol, XLogP of 7.52, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(1S,4S,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] pyridine-2,6-dicarboxylate is sourced from PubChem (CID 59539368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).