[2-[[(2S,4R,6R)-2,4-dimethoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4-dien-8-ynyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl] trifluoromethanesulfonate

C35H58F3NO9SSi2 — CID 11170241

About [2-[[(2S,4R,6R)-2,4-dimethoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4-dien-8-ynyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl] trifluoromethanesulfonate

[2-[[(2S,4R,6R)-2,4-dimethoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4-dien-8-ynyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl] trifluoromethanesulfonate (PubChem CID 11170241) has the molecular formula C35H58F3NO9SSi2 and a molecular weight of 782.08 g/mol. Its IUPAC name is [2-[[(2S,4R,6R)-2,4-dimethoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4-dien-8-ynyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [2-[[(2S,4R,6R)-2,4-dimethoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4-dien-8-ynyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl] trifluoromethanesulfonate
• PubChem CID: 11170241
• Molecular Formula: C35H58F3NO9SSi2
• Molecular Weight: 782.08 g/mol
• Exact Mass: 781.33
• IUPAC Name: [2-[[(2S,4R,6R)-2,4-dimethoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4-dien-8-ynyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl] trifluoromethanesulfonate
• SMILES: CO[C@@H]1C[C@H]([C@@H](/C=C(C)/C=C/[C@@H](CC#C[Si](C)(C)C)OC)O[Si](C(C)C)(C(C)C)C(C)C)O[C@@](Cc2nc(OS(=O)(=O)C(F)(F)F)co2)(OC)C1
• InChI: InChI=1S/C35H58F3NO9SSi2/c1-24(2)51(25(3)4,26(5)6)48-31(19-27(7)16-17-28(42-8)15-14-18-50(11,12)13)30-20-29(43-9)21-34(44-10,46-30)22-32-39-33(23-45-32)47-49(40,41)35(36,37)38/h16-17,19,23-26,28-31H,15,20-22H2,1-13H3/b17-16+,27-19+/t28-,29-,30-,31-,34+/m1/s1
• InChIKey: PYLTUKAPTRKOTA-LVINUBMUSA-N
• XLogP: 8.33
• TPSA: 115.55 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.08
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S,4R,6R)-2,4-dimethoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4-dien-8-ynyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl] trifluoromethanesulfonate?

The IUPAC name of [2-[[(2S,4R,6R)-2,4-dimethoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4-dien-8-ynyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl] trifluoromethanesulfonate (CID 11170241) is [2-[[(2S,4R,6R)-2,4-dimethoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4-dien-8-ynyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl] trifluoromethanesulfonate.

What is the SMILES notation for [2-[[(2S,4R,6R)-2,4-dimethoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4-dien-8-ynyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl] trifluoromethanesulfonate?

The canonical SMILES for [2-[[(2S,4R,6R)-2,4-dimethoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4-dien-8-ynyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl] trifluoromethanesulfonate is CO[C@@H]1C[C@H]([C@@H](/C=C(C)/C=C/[C@@H](CC#C[Si](C)(C)C)OC)O[Si](C(C)C)(C(C)C)C(C)C)O[C@@](Cc2nc(OS(=O)(=O)C(F)(F)F)co2)(OC)C1.

What is the InChIKey of [2-[[(2S,4R,6R)-2,4-dimethoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4-dien-8-ynyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl] trifluoromethanesulfonate?

The InChIKey is PYLTUKAPTRKOTA-LVINUBMUSA-N. The full InChI is InChI=1S/C35H58F3NO9SSi2/c1-24(2)51(25(3)4,26(5)6)48-31(19-27(7)16-17-28(42-8)15-14-18-50(11,12)13)30-20-29(43-9)21-34(44-10,46-30)22-32-39-33(23-45-32)47-49(40,41)35(36,37)38/h16-17,19,23-26,28-31H,15,20-22H2,1-13H3/b17-16+,27-19+/t28-,29-,30-,31-,34+/m1/s1.

What are the key properties of [2-[[(2S,4R,6R)-2,4-dimethoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4-dien-8-ynyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl] trifluoromethanesulfonate?

[2-[[(2S,4R,6R)-2,4-dimethoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4-dien-8-ynyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl] trifluoromethanesulfonate has a molecular weight of 782.08 g/mol, XLogP of 8.33, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S,4R,6R)-2,4-dimethoxy-6-[(1R,2E,4E,6R)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4-dien-8-ynyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11170241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).