bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-(2-ethyl-2,3,3-trimethylbutanoyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclopentane]-1',2'-dicarboxylate

C28H30F12O11 — CID 90779100

About bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-(2-ethyl-2,3,3-trimethylbutanoyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclopentane]-1',2'-dicarboxylate

bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-(2-ethyl-2,3,3-trimethylbutanoyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclopentane]-1',2'-dicarboxylate (PubChem CID 90779100) has the molecular formula C28H30F12O11 and a molecular weight of 770.51 g/mol. Its IUPAC name is bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-(2-ethyl-2,3,3-trimethylbutanoyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclopentane]-1',2'-dicarboxylate.

Molecular Properties

• Compound Name: bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-(2-ethyl-2,3,3-trimethylbutanoyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclopentane]-1',2'-dicarboxylate
• PubChem CID: 90779100
• Molecular Formula: C28H30F12O11
• Molecular Weight: 770.51 g/mol
• Exact Mass: 770.16
• IUPAC Name: bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-(2-ethyl-2,3,3-trimethylbutanoyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclopentane]-1',2'-dicarboxylate
• SMILES: CCC(C)(C(=O)OC1C(=O)OC2C3OC4(CC(C(=O)OC(C(F)(F)F)C(F)(F)F)C(C(=O)OC(C(F)(F)F)C(F)(F)F)C4)OC3OC12)C(C)(C)C
• InChI: InChI=1S/C28H30F12O11/c1-6-23(5,22(2,3)4)21(44)47-13-11-12(45-17(13)43)14-18(46-11)51-24(50-14)7-9(15(41)48-19(25(29,30)31)26(32,33)34)10(8-24)16(42)49-20(27(35,36)37)28(38,39)40/h9-14,18-20H,6-8H2,1-5H3
• InChIKey: NLXOWKVRVILFAN-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 132.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.51
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-(2-ethyl-2,3,3-trimethylbutanoyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclopentane]-1',2'-dicarboxylate?

The IUPAC name of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-(2-ethyl-2,3,3-trimethylbutanoyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclopentane]-1',2'-dicarboxylate (CID 90779100) is bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-(2-ethyl-2,3,3-trimethylbutanoyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclopentane]-1',2'-dicarboxylate.

What is the SMILES notation for bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-(2-ethyl-2,3,3-trimethylbutanoyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclopentane]-1',2'-dicarboxylate?

The canonical SMILES for bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-(2-ethyl-2,3,3-trimethylbutanoyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclopentane]-1',2'-dicarboxylate is CCC(C)(C(=O)OC1C(=O)OC2C3OC4(CC(C(=O)OC(C(F)(F)F)C(F)(F)F)C(C(=O)OC(C(F)(F)F)C(F)(F)F)C4)OC3OC12)C(C)(C)C.

What is the InChIKey of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-(2-ethyl-2,3,3-trimethylbutanoyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclopentane]-1',2'-dicarboxylate?

The InChIKey is NLXOWKVRVILFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F12O11/c1-6-23(5,22(2,3)4)21(44)47-13-11-12(45-17(13)43)14-18(46-11)51-24(50-14)7-9(15(41)48-19(25(29,30)31)26(32,33)34)10(8-24)16(42)49-20(27(35,36)37)28(38,39)40/h9-14,18-20H,6-8H2,1-5H3.

What are the key properties of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-(2-ethyl-2,3,3-trimethylbutanoyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclopentane]-1',2'-dicarboxylate?

bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-(2-ethyl-2,3,3-trimethylbutanoyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclopentane]-1',2'-dicarboxylate has a molecular weight of 770.51 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-(2-ethyl-2,3,3-trimethylbutanoyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclopentane]-1',2'-dicarboxylate is sourced from PubChem (CID 90779100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).