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

C17H23F3O6 — CID 130279187

IUPAC[(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,2-trifluoroacetate
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(OC(=O)C(F)(F)F)O[C@@H]3OC4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C17H23F3O6/c1-8-4-5-11-9(2)12(22-13(21)17(18,19)20)23-14-16(11)10(8)6-7-15(3,24-14)25-26-16/h8-12,14H,4-7H2,1-3H3/t8-,9-,10+,11+,12?,14-,15?,16-/m1/s1
InChIKeyZOTNYRGALRIRTJ-WFLPCDKMSA-N
MW380.36 g/mol
LogP3.30
Rot. Bonds1

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

[(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,2-trifluoroacetate (PubChem CID 130279187) has the molecular formula C17H23F3O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is [(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,2-trifluoroacetate
PubChem CID130279187
Molecular FormulaC17H23F3O6
Molecular Weight380.36 g/mol
Exact Mass380.14
IUPAC Name[(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,2-trifluoroacetate
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(OC(=O)C(F)(F)F)O[C@@H]3OC4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C17H23F3O6/c1-8-4-5-11-9(2)12(22-13(21)17(18,19)20)23-14-16(11)10(8)6-7-15(3,24-14)25-26-16/h8-12,14H,4-7H2,1-3H3/t8-,9-,10+,11+,12?,14-,15?,16-/m1/s1
InChIKeyZOTNYRGALRIRTJ-WFLPCDKMSA-N
XLogP3.30
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,2-trifluoroacetate (CID 130279187) is [(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,2-trifluoroacetate is C[C@@H]1CC[C@H]2[C@@H](C)C(OC(=O)C(F)(F)F)O[C@@H]3OC4(C)CC[C@@H]1[C@]32OO4.
What is the InChIKey of [(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,2-trifluoroacetate?
The InChIKey is ZOTNYRGALRIRTJ-WFLPCDKMSA-N. The full InChI is InChI=1S/C17H23F3O6/c1-8-4-5-11-9(2)12(22-13(21)17(18,19)20)23-14-16(11)10(8)6-7-15(3,24-14)25-26-16/h8-12,14H,4-7H2,1-3H3/t8-,9-,10+,11+,12?,14-,15?,16-/m1/s1.
What are the key properties of [(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,2-trifluoroacetate?
[(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,2-trifluoroacetate has a molecular weight of 380.36 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 130279187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).