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

C27H39NO6S — CID 59644041

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

(4R)-4-[(1R,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadecan-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one (PubChem CID 59644041) has the molecular formula C27H39NO6S and a molecular weight of 505.68 g/mol. Its IUPAC name is (4R)-4-[(1R,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadecan-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: (4R)-4-[(1R,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadecan-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
• PubChem CID: 59644041
• Molecular Formula: C27H39NO6S
• Molecular Weight: 505.68 g/mol
• Exact Mass: 505.25
• IUPAC Name: (4R)-4-[(1R,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadecan-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](CCCCCCCCCC(=O)O3)O2)cc1
• InChI: InChI=1S/C27H39NO6S/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/h12-15,22-24H,3-11,16-19H2,1-2H3/t22-,23-,24+,27-/m1/s1
• InChIKey: UPXMMKIDLFSOFC-CHQSNSNVSA-N
• XLogP: 5.69
• 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	505.68
LogP ≤ 5	5.69
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 (4R)-4-[(1R,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadecan-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?

The IUPAC name of (4R)-4-[(1R,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadecan-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one (CID 59644041) is (4R)-4-[(1R,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadecan-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one.

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

The canonical SMILES for (4R)-4-[(1R,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadecan-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](CCCCCCCCCC(=O)O3)O2)cc1.

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

The InChIKey is UPXMMKIDLFSOFC-CHQSNSNVSA-N. The full InChI is InChI=1S/C27H39NO6S/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/h12-15,22-24H,3-11,16-19H2,1-2H3/t22-,23-,24+,27-/m1/s1.

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

(4R)-4-[(1R,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadecan-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one has a molecular weight of 505.68 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(1R,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadecan-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 59644041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).