4-(iodomethyl)-5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid

C31H39IN2O8 — CID 69344411

About 4-(iodomethyl)-5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid

4-(iodomethyl)-5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid (PubChem CID 69344411) has the molecular formula C31H39IN2O8 and a molecular weight of 694.56 g/mol. Its IUPAC name is 4-(iodomethyl)-5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid.

Molecular Properties

• Compound Name: 4-(iodomethyl)-5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid
• PubChem CID: 69344411
• Molecular Formula: C31H39IN2O8
• Molecular Weight: 694.56 g/mol
• Exact Mass: 694.18
• IUPAC Name: 4-(iodomethyl)-5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid
• SMILES: Cc1ccc(-c2nc(CI)c(C)o2)o1.Cc1ccc(-c2nc(CO[C@H]3CCC[C@@H](COC(C)(C)C(=O)O)C3)c(C)o2)o1
• InChI: InChI=1S/C21H29NO6.C10H10INO2/c1-13-8-9-18(27-13)19-22-17(14(2)28-19)12-25-16-7-5-6-15(10-16)11-26-21(3,4)20(23)24;1-6-3-4-9(13-6)10-12-8(5-11)7(2)14-10/h8-9,15-16H,5-7,10-12H2,1-4H3,(H,23,24);3-4H,5H2,1-2H3/t15-,16+;/m1./s1
• InChIKey: JINDTSCZANKQOV-RCPFAERMSA-N
• XLogP: 7.99
• TPSA: 134.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.56
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(iodomethyl)-5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid?

The IUPAC name of 4-(iodomethyl)-5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid (CID 69344411) is 4-(iodomethyl)-5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid.

What is the SMILES notation for 4-(iodomethyl)-5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid?

The canonical SMILES for 4-(iodomethyl)-5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid is Cc1ccc(-c2nc(CI)c(C)o2)o1.Cc1ccc(-c2nc(CO[C@H]3CCC[C@@H](COC(C)(C)C(=O)O)C3)c(C)o2)o1.

What is the InChIKey of 4-(iodomethyl)-5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid?

The InChIKey is JINDTSCZANKQOV-RCPFAERMSA-N. The full InChI is InChI=1S/C21H29NO6.C10H10INO2/c1-13-8-9-18(27-13)19-22-17(14(2)28-19)12-25-16-7-5-6-15(10-16)11-26-21(3,4)20(23)24;1-6-3-4-9(13-6)10-12-8(5-11)7(2)14-10/h8-9,15-16H,5-7,10-12H2,1-4H3,(H,23,24);3-4H,5H2,1-2H3/t15-,16+;/m1./s1.

What are the key properties of 4-(iodomethyl)-5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid?

4-(iodomethyl)-5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid has a molecular weight of 694.56 g/mol, XLogP of 7.99, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(iodomethyl)-5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazole;2-methyl-2-[[(1R,3S)-3-[[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid is sourced from PubChem (CID 69344411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).