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

C33H30F18O16 — CID 91750397

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

[(2R,3R,4S,5S)-5-[[(2R,3R,4S,5R,6R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 91750397) has the molecular formula C33H30F18O16 and a molecular weight of 1024.55 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-5-[[(2R,3R,4S,5R,6R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S)-5-[[(2R,3R,4S,5R,6R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate
• PubChem CID: 91750397
• Molecular Formula: C33H30F18O16
• Molecular Weight: 1024.55 g/mol
• Exact Mass: 1024.12
• IUPAC Name: [(2R,3R,4S,5S)-5-[[(2R,3R,4S,5R,6R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate
• SMILES: CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO[C@H]2O[C@H](COC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@@H]2OC(=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/C33H30F18O16/c1-11(2)5-4-6-12(3)7-8-58-20-19(67-27(57)33(49,50)51)17(65-25(55)31(43,44)45)15(63-23(53)29(37,38)39)13(61-20)9-59-21-18(66-26(56)32(46,47)48)16(64-24(54)30(40,41)42)14(62-21)10-60-22(52)28(34,35)36/h5,7,13-21H,4,6,8-10H2,1-3H3/b12-7+/t13-,14-,15-,16-,17+,18+,19-,20-,21+/m1/s1
• InChIKey: CYAPMPWDJKDVSX-GEAOPXANSA-N
• XLogP: 5.64
• TPSA: 194.72 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.55
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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,5S)-5-[[(2R,3R,4S,5R,6R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate?

The IUPAC name of [(2R,3R,4S,5S)-5-[[(2R,3R,4S,5R,6R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate (CID 91750397) is [(2R,3R,4S,5S)-5-[[(2R,3R,4S,5R,6R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate.

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

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

The InChIKey is CYAPMPWDJKDVSX-GEAOPXANSA-N. The full InChI is InChI=1S/C33H30F18O16/c1-11(2)5-4-6-12(3)7-8-58-20-19(67-27(57)33(49,50)51)17(65-25(55)31(43,44)45)15(63-23(53)29(37,38)39)13(61-20)9-59-21-18(66-26(56)32(46,47)48)16(64-24(54)30(40,41)42)14(62-21)10-60-22(52)28(34,35)36/h5,7,13-21H,4,6,8-10H2,1-3H3/b12-7+/t13-,14-,15-,16-,17+,18+,19-,20-,21+/m1/s1.

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

[(2R,3R,4S,5S)-5-[[(2R,3R,4S,5R,6R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 1024.55 g/mol, XLogP of 5.64, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S)-5-[[(2R,3R,4S,5R,6R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-3,4-bis[(2,2,2-trifluoroacetyl)oxy]oxolan-2-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91750397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).