[(2R,3R,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate

C24H24F12O10 — CID 91750398

About [(2R,3R,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate

[(2R,3R,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 91750398) has the molecular formula C24H24F12O10 and a molecular weight of 700.42 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate
• PubChem CID: 91750398
• Molecular Formula: C24H24F12O10
• Molecular Weight: 700.42 g/mol
• Exact Mass: 700.12
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate
• SMILES: CC(C)=CCC/C(C)=C\CO[C@@H]1O[C@H](COC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)[C@H]1OC(=O)C(F)(F)F
• InChI: InChI=1S/C24H24F12O10/c1-10(2)5-4-6-11(3)7-8-41-16-15(46-20(40)24(34,35)36)14(45-19(39)23(31,32)33)13(44-18(38)22(28,29)30)12(43-16)9-42-17(37)21(25,26)27/h5,7,12-16H,4,6,8-9H2,1-3H3/b11-7-/t12-,13-,14+,15-,16-/m1/s1
• InChIKey: UCMHRJFXWFCWDN-LJEOGPRASA-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 [(2R,3R,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate (CID 91750398) is [(2R,3R,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate is CC(C)=CCC/C(C)=C\CO[C@@H]1O[C@H](COC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)[C@H]1OC(=O)C(F)(F)F.

What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate?

The InChIKey is UCMHRJFXWFCWDN-LJEOGPRASA-N. The full InChI is InChI=1S/C24H24F12O10/c1-10(2)5-4-6-11(3)7-8-41-16-15(46-20(40)24(34,35)36)14(45-19(39)23(31,32)33)13(44-18(38)22(28,29)30)12(43-16)9-42-17(37)21(25,26)27/h5,7,12-16H,4,6,8-9H2,1-3H3/b11-7-/t12-,13-,14+,15-,16-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate?

[(2R,3R,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-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 [(2R,3R,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91750398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).