[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate

C28H42BrNO8 — CID 11227206

About [2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate

[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate (PubChem CID 11227206) has the molecular formula C28H42BrNO8 and a molecular weight of 600.55 g/mol. Its IUPAC name is [2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 11227206
• Molecular Formula: C28H42BrNO8
• Molecular Weight: 600.55 g/mol
• Exact Mass: 599.21
• IUPAC Name: [2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate
• SMILES: CO[C@@H]1C[C@H]([C@H](O)/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)O[C@@](Cc2nc(COC(=O)C(C)(C)C)co2)(OC)C1
• InChI: InChI=1S/C28H42BrNO8/c1-19(10-11-21(33-5)9-8-12-29)13-23(31)24-14-22(34-6)15-28(35-7,38-24)16-25-30-20(17-36-25)18-37-26(32)27(2,3)4/h8,10-13,17,21-24,31H,9,14-16,18H2,1-7H3/b11-10+,12-8+,19-13+/t21-,22-,23-,24-,28+/m1/s1
• InChIKey: WQNKXYYJNIAWMO-URADABRPSA-N
• XLogP: 5.02
• TPSA: 109.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.55
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate (CID 11227206) is [2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate is CO[C@@H]1C[C@H]([C@H](O)/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)O[C@@](Cc2nc(COC(=O)C(C)(C)C)co2)(OC)C1.

What is the InChIKey of [2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is WQNKXYYJNIAWMO-URADABRPSA-N. The full InChI is InChI=1S/C28H42BrNO8/c1-19(10-11-21(33-5)9-8-12-29)13-23(31)24-14-22(34-6)15-28(35-7,38-24)16-25-30-20(17-36-25)18-37-26(32)27(2,3)4/h8,10-13,17,21-24,31H,9,14-16,18H2,1-7H3/b11-10+,12-8+,19-13+/t21-,22-,23-,24-,28+/m1/s1.

What are the key properties of [2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate?

[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 600.55 g/mol, XLogP of 5.02, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11227206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).