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

C10H5F9O7 — CID 91695197

IUPAC[4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1COC(OC(=O)C(F)(F)F)C1OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H5F9O7/c11-8(12,13)5(20)24-2-1-23-4(26-7(22)10(17,18)19)3(2)25-6(21)9(14,15)16/h2-4H,1H2
InChIKeyRKEXFFCZGAODQO-UHFFFAOYSA-N
MW408.13 g/mol
LogP1.40
Rot. Bonds3

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

[4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 91695197) has the molecular formula C10H5F9O7 and a molecular weight of 408.13 g/mol. Its IUPAC name is [4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl] 2,2,2-trifluoroacetate
PubChem CID91695197
Molecular FormulaC10H5F9O7
Molecular Weight408.13 g/mol
Exact Mass407.99
IUPAC Name[4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1COC(OC(=O)C(F)(F)F)C1OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H5F9O7/c11-8(12,13)5(20)24-2-1-23-4(26-7(22)10(17,18)19)3(2)25-6(21)9(14,15)16/h2-4H,1H2
InChIKeyRKEXFFCZGAODQO-UHFFFAOYSA-N
XLogP1.40
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.13
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl] 2,2,2-trifluoroacetate (CID 91695197) is [4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl] 2,2,2-trifluoroacetate is O=C(OC1COC(OC(=O)C(F)(F)F)C1OC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is RKEXFFCZGAODQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F9O7/c11-8(12,13)5(20)24-2-1-23-4(26-7(22)10(17,18)19)3(2)25-6(21)9(14,15)16/h2-4H,1H2.
What are the key properties of [4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl] 2,2,2-trifluoroacetate?
[4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 408.13 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91695197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).