[2-(2,2,2-trifluoroacetyl)oxy-2-[3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]ethyl] 2,2,2-trifluoroacetate

C16H7F15O11 — CID 550600

IUPAC[2-(2,2,2-trifluoroacetyl)oxy-2-[3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]ethyl] 2,2,2-trifluoroacetate
SMILESO=C(OCC(OC(=O)C(F)(F)F)C1OC(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C1OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H7F15O11/c17-12(18,19)7(32)37-1-2(38-8(33)13(20,21)22)3-4(40-9(34)14(23,24)25)5(41-10(35)15(26,27)28)6(39-3)42-11(36)16(29,30)31/h2-6H,1H2
InChIKeyNPUHIXXXZHPNAB-UHFFFAOYSA-N
MW660.19 g/mol
LogP2.34
Rot. Bonds7

About [2-(2,2,2-trifluoroacetyl)oxy-2-[3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]ethyl] 2,2,2-trifluoroacetate

[2-(2,2,2-trifluoroacetyl)oxy-2-[3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]ethyl] 2,2,2-trifluoroacetate (PubChem CID 550600) has the molecular formula C16H7F15O11 and a molecular weight of 660.19 g/mol. Its IUPAC name is [2-(2,2,2-trifluoroacetyl)oxy-2-[3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(2,2,2-trifluoroacetyl)oxy-2-[3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]ethyl] 2,2,2-trifluoroacetate
PubChem CID550600
Molecular FormulaC16H7F15O11
Molecular Weight660.19 g/mol
Exact Mass659.97
IUPAC Name[2-(2,2,2-trifluoroacetyl)oxy-2-[3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]ethyl] 2,2,2-trifluoroacetate
SMILESO=C(OCC(OC(=O)C(F)(F)F)C1OC(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C1OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H7F15O11/c17-12(18,19)7(32)37-1-2(38-8(33)13(20,21)22)3-4(40-9(34)14(23,24)25)5(41-10(35)15(26,27)28)6(39-3)42-11(36)16(29,30)31/h2-6H,1H2
InChIKeyNPUHIXXXZHPNAB-UHFFFAOYSA-N
XLogP2.34
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.19
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2,2-trifluoroacetyl)oxy-2-[3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]ethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(2,2,2-trifluoroacetyl)oxy-2-[3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]ethyl] 2,2,2-trifluoroacetate (CID 550600) is [2-(2,2,2-trifluoroacetyl)oxy-2-[3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]ethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(2,2,2-trifluoroacetyl)oxy-2-[3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]ethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(2,2,2-trifluoroacetyl)oxy-2-[3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]ethyl] 2,2,2-trifluoroacetate is O=C(OCC(OC(=O)C(F)(F)F)C1OC(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C1OC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-(2,2,2-trifluoroacetyl)oxy-2-[3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]ethyl] 2,2,2-trifluoroacetate?
The InChIKey is NPUHIXXXZHPNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F15O11/c17-12(18,19)7(32)37-1-2(38-8(33)13(20,21)22)3-4(40-9(34)14(23,24)25)5(41-10(35)15(26,27)28)6(39-3)42-11(36)16(29,30)31/h2-6H,1H2.
What are the key properties of [2-(2,2,2-trifluoroacetyl)oxy-2-[3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]ethyl] 2,2,2-trifluoroacetate?
[2-(2,2,2-trifluoroacetyl)oxy-2-[3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]ethyl] 2,2,2-trifluoroacetate has a molecular weight of 660.19 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2,2-trifluoroacetyl)oxy-2-[3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 550600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).