4-[(1R,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one

C28H39NO6S — CID 67440315

About 4-[(1R,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one

4-[(1R,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one (PubChem CID 67440315) has the molecular formula C28H39NO6S and a molecular weight of 517.69 g/mol. Its IUPAC name is 4-[(1R,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: 4-[(1R,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
• PubChem CID: 67440315
• Molecular Formula: C28H39NO6S
• Molecular Weight: 517.69 g/mol
• Exact Mass: 517.25
• IUPAC Name: 4-[(1R,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
• SMILES: COc1ccc(CN2C(=O)SCC2[C@@]2(OC)C[C@H]3C[C@@H](CCCCCCCC(C)=CC(=O)O3)O2)cc1
• InChI: InChI=1S/C28H39NO6S/c1-20-9-7-5-4-6-8-10-23-16-24(34-26(30)15-20)17-28(33-3,35-23)25-19-36-27(31)29(25)18-21-11-13-22(32-2)14-12-21/h11-15,23-25H,4-10,16-19H2,1-3H3/t23-,24-,25?,28-/m1/s1
• InChIKey: DWQPFFZEOJZQJF-RKJZMMCKSA-N
• XLogP: 5.86
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.69
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?

The IUPAC name of 4-[(1R,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one (CID 67440315) is 4-[(1R,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one.

What is the SMILES notation for 4-[(1R,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?

The canonical SMILES for 4-[(1R,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one is COc1ccc(CN2C(=O)SCC2[C@@]2(OC)C[C@H]3C[C@@H](CCCCCCCC(C)=CC(=O)O3)O2)cc1.

What is the InChIKey of 4-[(1R,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?

The InChIKey is DWQPFFZEOJZQJF-RKJZMMCKSA-N. The full InChI is InChI=1S/C28H39NO6S/c1-20-9-7-5-4-6-8-10-23-16-24(34-26(30)15-20)17-28(33-3,35-23)25-19-36-27(31)29(25)18-21-11-13-22(32-2)14-12-21/h11-15,23-25H,4-10,16-19H2,1-3H3/t23-,24-,25?,28-/m1/s1.

What are the key properties of 4-[(1R,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?

4-[(1R,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one has a molecular weight of 517.69 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 67440315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).