(4R)-4-[(1R,8E,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-8-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one

C27H37NO6S — CID 59644052

About (4R)-4-[(1R,8E,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-8-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one

(4R)-4-[(1R,8E,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-8-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one (PubChem CID 59644052) has the molecular formula C27H37NO6S and a molecular weight of 503.66 g/mol. Its IUPAC name is (4R)-4-[(1R,8E,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-8-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: (4R)-4-[(1R,8E,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-8-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
• PubChem CID: 59644052
• Molecular Formula: C27H37NO6S
• Molecular Weight: 503.66 g/mol
• Exact Mass: 503.23
• IUPAC Name: (4R)-4-[(1R,8E,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-8-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
• SMILES: COc1ccc(CN2C(=O)SC[C@H]2[C@@]2(OC)C[C@H]3C[C@@H](CCC/C=C/CCCCC(=O)O3)O2)cc1
• InChI: InChI=1S/C27H37NO6S/c1-31-21-14-12-20(13-15-21)18-28-24(19-35-26(28)30)27(32-2)17-23-16-22(34-27)10-8-6-4-3-5-7-9-11-25(29)33-23/h3-4,12-15,22-24H,5-11,16-19H2,1-2H3/b4-3+/t22-,23-,24+,27-/m1/s1
• InChIKey: CPJCVFHQANNDKU-RABLZJMUSA-N
• XLogP: 5.47
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.66
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R,8E,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-8-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?

The IUPAC name of (4R)-4-[(1R,8E,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-8-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one (CID 59644052) is (4R)-4-[(1R,8E,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-8-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one.

What is the SMILES notation for (4R)-4-[(1R,8E,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-8-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?

The canonical SMILES for (4R)-4-[(1R,8E,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-8-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one is COc1ccc(CN2C(=O)SC[C@H]2[C@@]2(OC)C[C@H]3C[C@@H](CCC/C=C/CCCCC(=O)O3)O2)cc1.

What is the InChIKey of (4R)-4-[(1R,8E,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-8-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?

The InChIKey is CPJCVFHQANNDKU-RABLZJMUSA-N. The full InChI is InChI=1S/C27H37NO6S/c1-31-21-14-12-20(13-15-21)18-28-24(19-35-26(28)30)27(32-2)17-23-16-22(34-27)10-8-6-4-3-5-7-9-11-25(29)33-23/h3-4,12-15,22-24H,5-11,16-19H2,1-2H3/b4-3+/t22-,23-,24+,27-/m1/s1.

What are the key properties of (4R)-4-[(1R,8E,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-8-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?

(4R)-4-[(1R,8E,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-8-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one has a molecular weight of 503.66 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(1R,8E,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-8-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 59644052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).