1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-3-oxo-1-[1-(2,4,4-trimethyl-2-propan-2-ylpentanoyl)oxyethyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate

C25H36F6O6 — CID 91539731

About 1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-3-oxo-1-[1-(2,4,4-trimethyl-2-propan-2-ylpentanoyl)oxyethyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-3-oxo-1-[1-(2,4,4-trimethyl-2-propan-2-ylpentanoyl)oxyethyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (PubChem CID 91539731) has the molecular formula C25H36F6O6 and a molecular weight of 546.55 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-3-oxo-1-[1-(2,4,4-trimethyl-2-propan-2-ylpentanoyl)oxyethyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-3-oxo-1-[1-(2,4,4-trimethyl-2-propan-2-ylpentanoyl)oxyethyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
• PubChem CID: 91539731
• Molecular Formula: C25H36F6O6
• Molecular Weight: 546.55 g/mol
• Exact Mass: 546.24
• IUPAC Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-3-oxo-1-[1-(2,4,4-trimethyl-2-propan-2-ylpentanoyl)oxyethyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
• SMILES: CC1CC2C(C(C)OC(=O)C(C)(CC(C)(C)C)C(C)C)OC(=O)C2(C(=O)OC(C(F)(F)F)C(F)(F)F)C1
• InChI: InChI=1S/C25H36F6O6/c1-12(2)22(8,11-21(5,6)7)18(32)35-14(4)16-15-9-13(3)10-23(15,19(33)36-16)20(34)37-17(24(26,27)28)25(29,30)31/h12-17H,9-11H2,1-8H3
• InChIKey: FNMQSBUFGNCGTD-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.55
LogP ≤ 5	6.01
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-methyl-3-oxo-1-[1-(2,4,4-trimethyl-2-propan-2-ylpentanoyl)oxyethyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?

The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-3-oxo-1-[1-(2,4,4-trimethyl-2-propan-2-ylpentanoyl)oxyethyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (CID 91539731) is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-3-oxo-1-[1-(2,4,4-trimethyl-2-propan-2-ylpentanoyl)oxyethyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.

What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-3-oxo-1-[1-(2,4,4-trimethyl-2-propan-2-ylpentanoyl)oxyethyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?

The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-3-oxo-1-[1-(2,4,4-trimethyl-2-propan-2-ylpentanoyl)oxyethyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is CC1CC2C(C(C)OC(=O)C(C)(CC(C)(C)C)C(C)C)OC(=O)C2(C(=O)OC(C(F)(F)F)C(F)(F)F)C1.

What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-3-oxo-1-[1-(2,4,4-trimethyl-2-propan-2-ylpentanoyl)oxyethyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?

The InChIKey is FNMQSBUFGNCGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F6O6/c1-12(2)22(8,11-21(5,6)7)18(32)35-14(4)16-15-9-13(3)10-23(15,19(33)36-16)20(34)37-17(24(26,27)28)25(29,30)31/h12-17H,9-11H2,1-8H3.

What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-3-oxo-1-[1-(2,4,4-trimethyl-2-propan-2-ylpentanoyl)oxyethyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?

1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-3-oxo-1-[1-(2,4,4-trimethyl-2-propan-2-ylpentanoyl)oxyethyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate has a molecular weight of 546.55 g/mol, XLogP of 6.01, 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-methyl-3-oxo-1-[1-(2,4,4-trimethyl-2-propan-2-ylpentanoyl)oxyethyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is sourced from PubChem (CID 91539731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).