(1R,4S,5R,8R,9R,10S,12R,13R)-9-bromo-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C17H24BrF3O5 — CID 23236595

IUPAC(1R,4S,5R,8R,9R,10S,12R,13R)-9-bromo-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@@H]1CC[C@H]2[C@@](C)(Br)[C@@H](OCC(F)(F)F)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C17H24BrF3O5/c1-9-4-5-11-15(3,18)12(22-8-16(19,20)21)23-13-17(11)10(9)6-7-14(2,24-13)25-26-17/h9-13H,4-8H2,1-3H3/t9-,10+,11+,12+,13-,14-,15-,17-/m1/s1
InChIKeySQMSWUQXSDEFAQ-NVBIBLTLSA-N
MW445.27 g/mol
LogP4.29
Rot. Bonds2

About (1R,4S,5R,8R,9R,10S,12R,13R)-9-bromo-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

(1R,4S,5R,8R,9R,10S,12R,13R)-9-bromo-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 23236595) has the molecular formula C17H24BrF3O5 and a molecular weight of 445.27 g/mol. Its IUPAC name is (1R,4S,5R,8R,9R,10S,12R,13R)-9-bromo-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(1R,4S,5R,8R,9R,10S,12R,13R)-9-bromo-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID23236595
Molecular FormulaC17H24BrF3O5
Molecular Weight445.27 g/mol
Exact Mass444.08
IUPAC Name(1R,4S,5R,8R,9R,10S,12R,13R)-9-bromo-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@@H]1CC[C@H]2[C@@](C)(Br)[C@@H](OCC(F)(F)F)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C17H24BrF3O5/c1-9-4-5-11-15(3,18)12(22-8-16(19,20)21)23-13-17(11)10(9)6-7-14(2,24-13)25-26-17/h9-13H,4-8H2,1-3H3/t9-,10+,11+,12+,13-,14-,15-,17-/m1/s1
InChIKeySQMSWUQXSDEFAQ-NVBIBLTLSA-N
XLogP4.29
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,8R,9R,10S,12R,13R)-9-bromo-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-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 (1R,4S,5R,8R,9R,10S,12R,13R)-9-bromo-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 (1R,4S,5R,8R,9R,10S,12R,13R)-9-bromo-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 23236595) is (1R,4S,5R,8R,9R,10S,12R,13R)-9-bromo-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 (1R,4S,5R,8R,9R,10S,12R,13R)-9-bromo-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 (1R,4S,5R,8R,9R,10S,12R,13R)-9-bromo-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]1CC[C@H]2[C@@](C)(Br)[C@@H](OCC(F)(F)F)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4.
What is the InChIKey of (1R,4S,5R,8R,9R,10S,12R,13R)-9-bromo-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 SQMSWUQXSDEFAQ-NVBIBLTLSA-N. The full InChI is InChI=1S/C17H24BrF3O5/c1-9-4-5-11-15(3,18)12(22-8-16(19,20)21)23-13-17(11)10(9)6-7-14(2,24-13)25-26-17/h9-13H,4-8H2,1-3H3/t9-,10+,11+,12+,13-,14-,15-,17-/m1/s1.
What are the key properties of (1R,4S,5R,8R,9R,10S,12R,13R)-9-bromo-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
(1R,4S,5R,8R,9R,10S,12R,13R)-9-bromo-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 445.27 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8R,9R,10S,12R,13R)-9-bromo-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 23236595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).