[(2S,3S)-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[2-(2-hydroxyethoxy)ethoxy]-2-methyl-1,4,7-trioxodec-5-en-3-yl] acetate

C25H39NO10 — CID 6668019

About [(2S,3S)-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[2-(2-hydroxyethoxy)ethoxy]-2-methyl-1,4,7-trioxodec-5-en-3-yl] acetate

[(2S,3S)-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[2-(2-hydroxyethoxy)ethoxy]-2-methyl-1,4,7-trioxodec-5-en-3-yl] acetate (PubChem CID 6668019) has the molecular formula C25H39NO10 and a molecular weight of 513.58 g/mol. Its IUPAC name is [(2S,3S)-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[2-(2-hydroxyethoxy)ethoxy]-2-methyl-1,4,7-trioxodec-5-en-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S)-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[2-(2-hydroxyethoxy)ethoxy]-2-methyl-1,4,7-trioxodec-5-en-3-yl] acetate
• PubChem CID: 6668019
• Molecular Formula: C25H39NO10
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.26
• IUPAC Name: [(2S,3S)-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[2-(2-hydroxyethoxy)ethoxy]-2-methyl-1,4,7-trioxodec-5-en-3-yl] acetate
• SMILES: CC(=O)O[C@H](C(=O)C=CC(=O)CCCOCCOCCO)[C@H](C)C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C
• InChI: InChI=1S/C25H39NO10/c1-16(2)22-25(5,6)36-24(32)26(22)23(31)17(3)21(35-18(4)28)20(30)10-9-19(29)8-7-12-33-14-15-34-13-11-27/h9-10,16-17,21-22,27H,7-8,11-15H2,1-6H3/t17-,21-,22-/m0/s1
• InChIKey: URFCSWJBBYTEIK-HSQYWUDLSA-N
• XLogP: 1.84
• TPSA: 145.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[2-(2-hydroxyethoxy)ethoxy]-2-methyl-1,4,7-trioxodec-5-en-3-yl] acetate?

The IUPAC name of [(2S,3S)-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[2-(2-hydroxyethoxy)ethoxy]-2-methyl-1,4,7-trioxodec-5-en-3-yl] acetate (CID 6668019) is [(2S,3S)-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[2-(2-hydroxyethoxy)ethoxy]-2-methyl-1,4,7-trioxodec-5-en-3-yl] acetate.

What is the SMILES notation for [(2S,3S)-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[2-(2-hydroxyethoxy)ethoxy]-2-methyl-1,4,7-trioxodec-5-en-3-yl] acetate?

The canonical SMILES for [(2S,3S)-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[2-(2-hydroxyethoxy)ethoxy]-2-methyl-1,4,7-trioxodec-5-en-3-yl] acetate is CC(=O)O[C@H](C(=O)C=CC(=O)CCCOCCOCCO)[C@H](C)C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C.

What is the InChIKey of [(2S,3S)-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[2-(2-hydroxyethoxy)ethoxy]-2-methyl-1,4,7-trioxodec-5-en-3-yl] acetate?

The InChIKey is URFCSWJBBYTEIK-HSQYWUDLSA-N. The full InChI is InChI=1S/C25H39NO10/c1-16(2)22-25(5,6)36-24(32)26(22)23(31)17(3)21(35-18(4)28)20(30)10-9-19(29)8-7-12-33-14-15-34-13-11-27/h9-10,16-17,21-22,27H,7-8,11-15H2,1-6H3/t17-,21-,22-/m0/s1.

What are the key properties of [(2S,3S)-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[2-(2-hydroxyethoxy)ethoxy]-2-methyl-1,4,7-trioxodec-5-en-3-yl] acetate?

[(2S,3S)-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[2-(2-hydroxyethoxy)ethoxy]-2-methyl-1,4,7-trioxodec-5-en-3-yl] acetate has a molecular weight of 513.58 g/mol, XLogP of 1.84, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[2-(2-hydroxyethoxy)ethoxy]-2-methyl-1,4,7-trioxodec-5-en-3-yl] acetate is sourced from PubChem (CID 6668019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).