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

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

[2-[[(4R,6R)-2-hydroxy-4-methoxy-6-[(1R,2E,4E,6R,8E)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl] trifluoromethanesulfonate (PubChem CID 134998826) has the molecular formula C34H58F3NO9SSi2 and a molecular weight of 770.07 g/mol. Its IUPAC name is [2-[[(4R,6R)-2-hydroxy-4-methoxy-6-[(1R,2E,4E,6R,8E)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name	[2-[[(4R,6R)-2-hydroxy-4-methoxy-6-[(1R,2E,4E,6R,8E)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl] trifluoromethanesulfonate
PubChem CID	134998826
Molecular Formula	C34H58F3NO9SSi2
Molecular Weight	770.07 g/mol
Exact Mass	769.33
IUPAC Name	[2-[[(4R,6R)-2-hydroxy-4-methoxy-6-[(1R,2E,4E,6R,8E)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]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](C/C=C/[Si](C)(C)C)OC)O[Si](C(C)C)(C(C)C)C(C)C)OC(O)(Cc2nc(OS(=O)(=O)C(F)(F)F)co2)C1
InChI	InChI=1S/C34H58F3NO9SSi2/c1-23(2)50(24(3)4,25(5)6)47-30(18-26(7)15-16-27(42-8)14-13-17-49(10,11)12)29-19-28(43-9)20-33(39,45-29)21-31-38-32(22-44-31)46-48(40,41)34(35,36)37/h13,15-18,22-25,27-30,39H,14,19-21H2,1-12H3/b16-15+,17-13+,26-18+/t27-,28-,29-,30-,33?/m1/s1
InChIKey	KKZRAXNKDVLYGU-SDXDGMISSA-N
XLogP	8.23
TPSA	126.55 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	18
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.07
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
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'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of [2-[[(4R,6R)-2-hydroxy-4-methoxy-6-[(1R,2E,4E,6R,8E)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl] trifluoromethanesulfonate (CID 134998826) is [2-[[(4R,6R)-2-hydroxy-4-methoxy-6-[(1R,2E,4E,6R,8E)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl] trifluoromethanesulfonate.

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

The canonical SMILES for [2-[[(4R,6R)-2-hydroxy-4-methoxy-6-[(1R,2E,4E,6R,8E)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]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](C/C=C/[Si](C)(C)C)OC)O[Si](C(C)C)(C(C)C)C(C)C)OC(O)(Cc2nc(OS(=O)(=O)C(F)(F)F)co2)C1.

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

The InChIKey is KKZRAXNKDVLYGU-SDXDGMISSA-N. The full InChI is InChI=1S/C34H58F3NO9SSi2/c1-23(2)50(24(3)4,25(5)6)47-30(18-26(7)15-16-27(42-8)14-13-17-49(10,11)12)29-19-28(43-9)20-33(39,45-29)21-31-38-32(22-44-31)46-48(40,41)34(35,36)37/h13,15-18,22-25,27-30,39H,14,19-21H2,1-12H3/b16-15+,17-13+,26-18+/t27-,28-,29-,30-,33?/m1/s1.

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

[2-[[(4R,6R)-2-hydroxy-4-methoxy-6-[(1R,2E,4E,6R,8E)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl] trifluoromethanesulfonate has a molecular weight of 770.07 g/mol, XLogP of 8.23, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(4R,6R)-2-hydroxy-4-methoxy-6-[(1R,2E,4E,6R,8E)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]oxan-2-yl]methyl]-1,3-oxazol-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134998826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).