[4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C27H26F6O9 — CID 58571466

About [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

[4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58571466) has the molecular formula C27H26F6O9 and a molecular weight of 608.48 g/mol. Its IUPAC name is [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 58571466
• Molecular Formula: C27H26F6O9
• Molecular Weight: 608.48 g/mol
• Exact Mass: 608.15
• IUPAC Name: [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC1C2CC(C(=O)OC3C(=O)OC4C5OC(c6ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cc6)OC5OC34)C(C2)C1C
• InChI: InChI=1S/C27H26F6O9/c1-9-10(2)14-7-13(9)8-15(14)21(35)38-18-16-17(37-22(18)36)19-24(39-16)42-23(40-19)12-5-3-11(4-6-12)20(34)41-25(26(28,29)30)27(31,32)33/h3-6,9-10,13-19,23-25H,7-8H2,1-2H3
• InChIKey: PPGLZKXNUCQKGD-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.48
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 58571466) is [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OC3C(=O)OC4C5OC(c6ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cc6)OC5OC34)C(C2)C1C.

What is the InChIKey of [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is PPGLZKXNUCQKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F6O9/c1-9-10(2)14-7-13(9)8-15(14)21(35)38-18-16-17(37-22(18)36)19-24(39-16)42-23(40-19)12-5-3-11(4-6-12)20(34)41-25(26(28,29)30)27(31,32)33/h3-6,9-10,13-19,23-25H,7-8H2,1-2H3.

What are the key properties of [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?

[4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 608.48 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58571466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).