[5-oxo-2,6-bis[(2,2,2-trifluoroacetyl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 2,2,2-trifluoroacetate

C12H5F9O9 — CID 91695268

IUPAC[5-oxo-2,6-bis[(2,2,2-trifluoroacetyl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 2,2,2-trifluoroacetate
SMILESO=C1OC2C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)OC2C1OC(=O)C(F)(F)F
InChIInChI=1S/C12H5F9O9/c13-10(14,15)7(23)28-3-1-2(26-5(3)22)4(29-8(24)11(16,17)18)6(27-1)30-9(25)12(19,20)21/h1-4,6H
InChIKeyJTNJEXCWPOHXIX-UHFFFAOYSA-N
MW464.15 g/mol
LogP0.69
Rot. Bonds3

About [5-oxo-2,6-bis[(2,2,2-trifluoroacetyl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 2,2,2-trifluoroacetate

[5-oxo-2,6-bis[(2,2,2-trifluoroacetyl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 91695268) has the molecular formula C12H5F9O9 and a molecular weight of 464.15 g/mol. Its IUPAC name is [5-oxo-2,6-bis[(2,2,2-trifluoroacetyl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-oxo-2,6-bis[(2,2,2-trifluoroacetyl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 2,2,2-trifluoroacetate
PubChem CID91695268
Molecular FormulaC12H5F9O9
Molecular Weight464.15 g/mol
Exact Mass463.98
IUPAC Name[5-oxo-2,6-bis[(2,2,2-trifluoroacetyl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 2,2,2-trifluoroacetate
SMILESO=C1OC2C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)OC2C1OC(=O)C(F)(F)F
InChIInChI=1S/C12H5F9O9/c13-10(14,15)7(23)28-3-1-2(26-5(3)22)4(29-8(24)11(16,17)18)6(27-1)30-9(25)12(19,20)21/h1-4,6H
InChIKeyJTNJEXCWPOHXIX-UHFFFAOYSA-N
XLogP0.69
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.15
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [5-oxo-2,6-bis[(2,2,2-trifluoroacetyl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [5-oxo-2,6-bis[(2,2,2-trifluoroacetyl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 2,2,2-trifluoroacetate (CID 91695268) is [5-oxo-2,6-bis[(2,2,2-trifluoroacetyl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-oxo-2,6-bis[(2,2,2-trifluoroacetyl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-oxo-2,6-bis[(2,2,2-trifluoroacetyl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 2,2,2-trifluoroacetate is O=C1OC2C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)OC2C1OC(=O)C(F)(F)F.
What is the InChIKey of [5-oxo-2,6-bis[(2,2,2-trifluoroacetyl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is JTNJEXCWPOHXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F9O9/c13-10(14,15)7(23)28-3-1-2(26-5(3)22)4(29-8(24)11(16,17)18)6(27-1)30-9(25)12(19,20)21/h1-4,6H.
What are the key properties of [5-oxo-2,6-bis[(2,2,2-trifluoroacetyl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 2,2,2-trifluoroacetate?
[5-oxo-2,6-bis[(2,2,2-trifluoroacetyl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 464.15 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-2,6-bis[(2,2,2-trifluoroacetyl)oxy]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91695268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).