1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate

C17H20F6O6 — CID 58445682

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate
SMILESCCC(C)(C)C(=O)OC1CC2OC(=O)C(C(=O)OC(C(F)(F)F)C(F)(F)F)C2C1
InChIInChI=1S/C17H20F6O6/c1-4-15(2,3)14(26)27-7-5-8-9(6-7)28-11(24)10(8)12(25)29-13(16(18,19)20)17(21,22)23/h7-10,13H,4-6H2,1-3H3
InChIKeyJUVUZVHUAOGWMD-UHFFFAOYSA-N
MW434.33 g/mol
LogP3.32
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate (PubChem CID 58445682) has the molecular formula C17H20F6O6 and a molecular weight of 434.33 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate
PubChem CID58445682
Molecular FormulaC17H20F6O6
Molecular Weight434.33 g/mol
Exact Mass434.12
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate
SMILESCCC(C)(C)C(=O)OC1CC2OC(=O)C(C(=O)OC(C(F)(F)F)C(F)(F)F)C2C1
InChIInChI=1S/C17H20F6O6/c1-4-15(2,3)14(26)27-7-5-8-9(6-7)28-11(24)10(8)12(25)29-13(16(18,19)20)17(21,22)23/h7-10,13H,4-6H2,1-3H3
InChIKeyJUVUZVHUAOGWMD-UHFFFAOYSA-N
XLogP3.32
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate (CID 58445682) is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate is CCC(C)(C)C(=O)OC1CC2OC(=O)C(C(=O)OC(C(F)(F)F)C(F)(F)F)C2C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate?
The InChIKey is JUVUZVHUAOGWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F6O6/c1-4-15(2,3)14(26)27-7-5-8-9(6-7)28-11(24)10(8)12(25)29-13(16(18,19)20)17(21,22)23/h7-10,13H,4-6H2,1-3H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate has a molecular weight of 434.33 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate is sourced from PubChem (CID 58445682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).