bis[[(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] pentanedioate

C37H46F6O12 — CID 140555763

About bis[[(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] pentanedioate

bis[[(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] pentanedioate (PubChem CID 140555763) has the molecular formula C37H46F6O12 and a molecular weight of 796.75 g/mol. Its IUPAC name is bis[[(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] pentanedioate.

Molecular Properties

• Compound Name: bis[[(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] pentanedioate
• PubChem CID: 140555763
• Molecular Formula: C37H46F6O12
• Molecular Weight: 796.75 g/mol
• Exact Mass: 796.29
• IUPAC Name: bis[[(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] pentanedioate
• SMILES: C[C@@H]1CC[C@H]2C(COC(=O)CCCC(=O)OCC3=C(C(F)(F)F)O[C@@H]4OC5(C)CCC6[C@H](C)CC[C@@H]3[C@]64OO5)=C(C(F)(F)F)O[C@@H]3OC4(C)CCC1[C@]32OO4
• InChI: InChI=1S/C37H46F6O12/c1-18-8-10-24-20(28(36(38,39)40)48-30-34(24)22(18)12-14-32(3,50-30)52-54-34)16-46-26(44)6-5-7-27(45)47-17-21-25-11-9-19(2)23-13-15-33(4)51-31(35(23,25)55-53-33)49-29(21)37(41,42)43/h18-19,22-25,30-31H,5-17H2,1-4H3/t18-,19-,22?,23?,24+,25+,30-,31-,32?,33?,34-,35-/m1/s1
• InChIKey: LDTXWMPHAPJXJZ-JQXPKGHMSA-N
• XLogP: 7.37
• TPSA: 126.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.75
LogP ≤ 5	7.37
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 bis[[(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] pentanedioate?

The IUPAC name of bis[[(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] pentanedioate (CID 140555763) is bis[[(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] pentanedioate.

What is the SMILES notation for bis[[(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] pentanedioate?

The canonical SMILES for bis[[(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] pentanedioate is C[C@@H]1CC[C@H]2C(COC(=O)CCCC(=O)OCC3=C(C(F)(F)F)O[C@@H]4OC5(C)CCC6[C@H](C)CC[C@@H]3[C@]64OO5)=C(C(F)(F)F)O[C@@H]3OC4(C)CCC1[C@]32OO4.

What is the InChIKey of bis[[(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] pentanedioate?

The InChIKey is LDTXWMPHAPJXJZ-JQXPKGHMSA-N. The full InChI is InChI=1S/C37H46F6O12/c1-18-8-10-24-20(28(36(38,39)40)48-30-34(24)22(18)12-14-32(3,50-30)52-54-34)16-46-26(44)6-5-7-27(45)47-17-21-25-11-9-19(2)23-13-15-33(4)51-31(35(23,25)55-53-33)49-29(21)37(41,42)43/h18-19,22-25,30-31H,5-17H2,1-4H3/t18-,19-,22?,23?,24+,25+,30-,31-,32?,33?,34-,35-/m1/s1.

What are the key properties of bis[[(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] pentanedioate?

bis[[(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] pentanedioate has a molecular weight of 796.75 g/mol, XLogP of 7.37, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[(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] pentanedioate is sourced from PubChem (CID 140555763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).