methyl (4R)-2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylate

C30H50BrNO8Si — CID 11262347

About methyl (4R)-2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl (4R)-2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 11262347) has the molecular formula C30H50BrNO8Si and a molecular weight of 660.72 g/mol. Its IUPAC name is methyl (4R)-2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
• PubChem CID: 11262347
• Molecular Formula: C30H50BrNO8Si
• Molecular Weight: 660.72 g/mol
• Exact Mass: 659.25
• IUPAC Name: methyl (4R)-2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
• SMILES: COC(=O)[C@H]1COC(C[C@]2(OC)C[C@H](OC)C[C@H]([C@@H](/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)O[Si](C)(C)C(C)(C)C)O2)=N1
• InChI: InChI=1S/C30H50BrNO8Si/c1-21(13-14-22(34-5)12-11-15-31)16-26(40-41(9,10)29(2,3)4)25-17-23(35-6)18-30(37-8,39-25)19-27-32-24(20-38-27)28(33)36-7/h11,13-16,22-26H,12,17-20H2,1-10H3/b14-13+,15-11+,21-16+/t22-,23-,24-,25-,26-,30+/m1/s1
• InChIKey: TVGVKSUVLUUFON-JYJNMPTISA-N
• XLogP: 6.09
• TPSA: 94.04 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.72
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?

The IUPAC name of methyl (4R)-2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 11262347) is methyl (4R)-2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylate.

What is the SMILES notation for methyl (4R)-2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?

The canonical SMILES for methyl (4R)-2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)[C@H]1COC(C[C@]2(OC)C[C@H](OC)C[C@H]([C@@H](/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)O[Si](C)(C)C(C)(C)C)O2)=N1.

What is the InChIKey of methyl (4R)-2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?

The InChIKey is TVGVKSUVLUUFON-JYJNMPTISA-N. The full InChI is InChI=1S/C30H50BrNO8Si/c1-21(13-14-22(34-5)12-11-15-31)16-26(40-41(9,10)29(2,3)4)25-17-23(35-6)18-30(37-8,39-25)19-27-32-24(20-38-27)28(33)36-7/h11,13-16,22-26H,12,17-20H2,1-10H3/b14-13+,15-11+,21-16+/t22-,23-,24-,25-,26-,30+/m1/s1.

What are the key properties of methyl (4R)-2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?

methyl (4R)-2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 660.72 g/mol, XLogP of 6.09, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 11262347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).