(1S,5R,9R,12R,13R)-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C17H25F3O5 — CID 121360142

About (1S,5R,9R,12R,13R)-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

(1S,5R,9R,12R,13R)-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 121360142) has the molecular formula C17H25F3O5 and a molecular weight of 366.38 g/mol. Its IUPAC name is (1S,5R,9R,12R,13R)-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

• Compound Name: (1S,5R,9R,12R,13R)-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
• PubChem CID: 121360142
• Molecular Formula: C17H25F3O5
• Molecular Weight: 366.38 g/mol
• Exact Mass: 366.17
• IUPAC Name: (1S,5R,9R,12R,13R)-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
• SMILES: C[C@H]1C(OCC(F)(F)F)O[C@@H]2O[C@]3(C)CCC4[C@H](C)CCC1[C@]42OO3
• InChI: InChI=1S/C17H25F3O5/c1-9-4-5-12-10(2)13(21-8-16(18,19)20)22-14-17(12)11(9)6-7-15(3,23-14)24-25-17/h9-14H,4-8H2,1-3H3/t9-,10-,11?,12?,13?,14-,15+,17-/m1/s1
• InChIKey: GTWREXBWRJAYAW-SZRFKBGPSA-N
• XLogP: 3.77
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.38
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,5R,9R,12R,13R)-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

The IUPAC name of (1S,5R,9R,12R,13R)-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 121360142) is (1S,5R,9R,12R,13R)-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

What is the SMILES notation for (1S,5R,9R,12R,13R)-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

The canonical SMILES for (1S,5R,9R,12R,13R)-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C[C@H]1C(OCC(F)(F)F)O[C@@H]2O[C@]3(C)CCC4[C@H](C)CCC1[C@]42OO3.

What is the InChIKey of (1S,5R,9R,12R,13R)-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

The InChIKey is GTWREXBWRJAYAW-SZRFKBGPSA-N. The full InChI is InChI=1S/C17H25F3O5/c1-9-4-5-12-10(2)13(21-8-16(18,19)20)22-14-17(12)11(9)6-7-15(3,23-14)24-25-17/h9-14H,4-8H2,1-3H3/t9-,10-,11?,12?,13?,14-,15+,17-/m1/s1.

What are the key properties of (1S,5R,9R,12R,13R)-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?

(1S,5R,9R,12R,13R)-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 366.38 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,9R,12R,13R)-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 121360142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).