(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate

C21H26F6O8 — CID 58040839

About (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate

(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate (PubChem CID 58040839) has the molecular formula C21H26F6O8 and a molecular weight of 520.42 g/mol. Its IUPAC name is (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate.

Molecular Properties

• Compound Name: (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate
• PubChem CID: 58040839
• Molecular Formula: C21H26F6O8
• Molecular Weight: 520.42 g/mol
• Exact Mass: 520.15
• IUPAC Name: (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate
• SMILES: CCC(C)(COC(C(F)(F)F)C(F)(F)F)C(=O)OC1C(=O)OC2C3OC4(CCCCC4)OC3OC12
• InChI: InChI=1S/C21H26F6O8/c1-3-18(2,9-30-16(20(22,23)24)21(25,26)27)17(29)33-12-10-11(31-14(12)28)13-15(32-10)35-19(34-13)7-5-4-6-8-19/h10-13,15-16H,3-9H2,1-2H3
• InChIKey: CHBSLFSKHGBGJX-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.42
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate?

The IUPAC name of (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate (CID 58040839) is (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate.

What is the SMILES notation for (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate?

The canonical SMILES for (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate is CCC(C)(COC(C(F)(F)F)C(F)(F)F)C(=O)OC1C(=O)OC2C3OC4(CCCCC4)OC3OC12.

What is the InChIKey of (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate?

The InChIKey is CHBSLFSKHGBGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F6O8/c1-3-18(2,9-30-16(20(22,23)24)21(25,26)27)17(29)33-12-10-11(31-14(12)28)13-15(32-10)35-19(34-13)7-5-4-6-8-19/h10-13,15-16H,3-9H2,1-2H3.

What are the key properties of (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate?

(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate has a molecular weight of 520.42 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate is sourced from PubChem (CID 58040839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).