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

C20H26F6O6 — CID 91174029

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

1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-methyl-2-propan-2-ylpentanoyl)oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate (PubChem CID 91174029) has the molecular formula C20H26F6O6 and a molecular weight of 476.41 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-methyl-2-propan-2-ylpentanoyl)oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate.

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-methyl-2-propan-2-ylpentanoyl)oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate
• PubChem CID: 91174029
• Molecular Formula: C20H26F6O6
• Molecular Weight: 476.41 g/mol
• Exact Mass: 476.16
• IUPAC Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-methyl-2-propan-2-ylpentanoyl)oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate
• SMILES: CCCC(C)(C(=O)OC1CC2OC(=O)C(C(=O)OC(C(F)(F)F)C(F)(F)F)C2C1)C(C)C
• InChI: InChI=1S/C20H26F6O6/c1-5-6-18(4,9(2)3)17(29)30-10-7-11-12(8-10)31-14(27)13(11)15(28)32-16(19(21,22)23)20(24,25)26/h9-13,16H,5-8H2,1-4H3
• InChIKey: UTOMJQAPZSJIDC-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.41
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-methyl-2-propan-2-ylpentanoyl)oxy-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-methyl-2-propan-2-ylpentanoyl)oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate (CID 91174029) is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-methyl-2-propan-2-ylpentanoyl)oxy-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-methyl-2-propan-2-ylpentanoyl)oxy-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-methyl-2-propan-2-ylpentanoyl)oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate is CCCC(C)(C(=O)OC1CC2OC(=O)C(C(=O)OC(C(F)(F)F)C(F)(F)F)C2C1)C(C)C.

What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-methyl-2-propan-2-ylpentanoyl)oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate?

The InChIKey is UTOMJQAPZSJIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F6O6/c1-5-6-18(4,9(2)3)17(29)30-10-7-11-12(8-10)31-14(27)13(11)15(28)32-16(19(21,22)23)20(24,25)26/h9-13,16H,5-8H2,1-4H3.

What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-methyl-2-propan-2-ylpentanoyl)oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate?

1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-methyl-2-propan-2-ylpentanoyl)oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate has a molecular weight of 476.41 g/mol, XLogP of 4.35, 7 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-methyl-2-propan-2-ylpentanoyl)oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate is sourced from PubChem (CID 91174029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).