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

C24H34F6O6 — CID 145055455

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

1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl]-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (PubChem CID 145055455) has the molecular formula C24H34F6O6 and a molecular weight of 532.52 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl]-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate.

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl]-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
• PubChem CID: 145055455
• Molecular Formula: C24H34F6O6
• Molecular Weight: 532.52 g/mol
• Exact Mass: 532.23
• IUPAC Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl]-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
• SMILES: CC(C)CC(C)(C(=O)OC(C)C1OC(=O)C2(C(=O)OC(C(F)(F)F)C(F)(F)F)CC(C)CC12)C(C)C
• InChI: InChI=1S/C24H34F6O6/c1-11(2)9-21(7,12(3)4)18(31)34-14(6)16-15-8-13(5)10-22(15,19(32)35-16)20(33)36-17(23(25,26)27)24(28,29)30/h11-17H,8-10H2,1-7H3
• InChIKey: XGNUSJGLJDWYJP-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	5.62
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 1-[1-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl]-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?

The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl]-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate (CID 145055455) is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl]-5-methyl-3-oxo-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 1-[1-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl]-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate?

The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl]-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is CC(C)CC(C)(C(=O)OC(C)C1OC(=O)C2(C(=O)OC(C(F)(F)F)C(F)(F)F)CC(C)CC12)C(C)C.

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

The InChIKey is XGNUSJGLJDWYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F6O6/c1-11(2)9-21(7,12(3)4)18(31)34-14(6)16-15-8-13(5)10-22(15,19(32)35-16)20(33)36-17(23(25,26)27)24(28,29)30/h11-17H,8-10H2,1-7H3.

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

1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl]-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate has a molecular weight of 532.52 g/mol, XLogP of 5.62, 8 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 1-[1-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl]-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate is sourced from PubChem (CID 145055455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).