[6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate

C24H24F12O10 — CID 91753761

About [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate

[6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 91753761) has the molecular formula C24H24F12O10 and a molecular weight of 700.42 g/mol. Its IUPAC name is [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate
• PubChem CID: 91753761
• Molecular Formula: C24H24F12O10
• Molecular Weight: 700.42 g/mol
• Exact Mass: 700.12
• IUPAC Name: [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate
• SMILES: C=CC(C)(CCC=C(C)C)OC1OC(COC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C1OC(=O)C(F)(F)F
• InChI: InChI=1S/C24H24F12O10/c1-5-20(4,8-6-7-10(2)3)46-15-14(45-19(40)24(34,35)36)13(44-18(39)23(31,32)33)12(43-17(38)22(28,29)30)11(42-15)9-41-16(37)21(25,26)27/h5,7,11-15H,1,6,8-9H2,2-4H3
• InChIKey: PXNCKBQISHIDRF-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.42
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate?

The IUPAC name of [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate (CID 91753761) is [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate.

What is the SMILES notation for [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate?

The canonical SMILES for [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate is C=CC(C)(CCC=C(C)C)OC1OC(COC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C1OC(=O)C(F)(F)F.

What is the InChIKey of [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate?

The InChIKey is PXNCKBQISHIDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F12O10/c1-5-20(4,8-6-7-10(2)3)46-15-14(45-19(40)24(34,35)36)13(44-18(39)23(31,32)33)12(43-17(38)22(28,29)30)11(42-15)9-41-16(37)21(25,26)27/h5,7,11-15H,1,6,8-9H2,2-4H3.

What are the key properties of [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate?

[6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 700.42 g/mol, XLogP of 4.95, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91753761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).