[2-benzyl-1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-17-hydroxy-1,4,7-trioxoheptadec-5-en-3-yl] acetate

C34H49NO8 — CID 3333316

About [2-benzyl-1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-17-hydroxy-1,4,7-trioxoheptadec-5-en-3-yl] acetate

[2-benzyl-1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-17-hydroxy-1,4,7-trioxoheptadec-5-en-3-yl] acetate (PubChem CID 3333316) has the molecular formula C34H49NO8 and a molecular weight of 599.77 g/mol. Its IUPAC name is [2-benzyl-1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-17-hydroxy-1,4,7-trioxoheptadec-5-en-3-yl] acetate.

Molecular Properties

• Compound Name: [2-benzyl-1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-17-hydroxy-1,4,7-trioxoheptadec-5-en-3-yl] acetate
• PubChem CID: 3333316
• Molecular Formula: C34H49NO8
• Molecular Weight: 599.77 g/mol
• Exact Mass: 599.35
• IUPAC Name: [2-benzyl-1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-17-hydroxy-1,4,7-trioxoheptadec-5-en-3-yl] acetate
• SMILES: CC(=O)OC(C(=O)C=CC(=O)CCCCCCCCCCO)C(Cc1ccccc1)C(=O)N1C(=O)OC(C)(C)C1C(C)C
• InChI: InChI=1S/C34H49NO8/c1-24(2)31-34(4,5)43-33(41)35(31)32(40)28(23-26-17-13-12-14-18-26)30(42-25(3)37)29(39)21-20-27(38)19-15-10-8-6-7-9-11-16-22-36/h12-14,17-18,20-21,24,28,30-31,36H,6-11,15-16,19,22-23H2,1-5H3
• InChIKey: CPFPUPPOXLDNOW-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 127.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.77
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 [2-benzyl-1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-17-hydroxy-1,4,7-trioxoheptadec-5-en-3-yl] acetate?

The IUPAC name of [2-benzyl-1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-17-hydroxy-1,4,7-trioxoheptadec-5-en-3-yl] acetate (CID 3333316) is [2-benzyl-1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-17-hydroxy-1,4,7-trioxoheptadec-5-en-3-yl] acetate.

What is the SMILES notation for [2-benzyl-1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-17-hydroxy-1,4,7-trioxoheptadec-5-en-3-yl] acetate?

The canonical SMILES for [2-benzyl-1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-17-hydroxy-1,4,7-trioxoheptadec-5-en-3-yl] acetate is CC(=O)OC(C(=O)C=CC(=O)CCCCCCCCCCO)C(Cc1ccccc1)C(=O)N1C(=O)OC(C)(C)C1C(C)C.

What is the InChIKey of [2-benzyl-1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-17-hydroxy-1,4,7-trioxoheptadec-5-en-3-yl] acetate?

The InChIKey is CPFPUPPOXLDNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49NO8/c1-24(2)31-34(4,5)43-33(41)35(31)32(40)28(23-26-17-13-12-14-18-26)30(42-25(3)37)29(39)21-20-27(38)19-15-10-8-6-7-9-11-16-22-36/h12-14,17-18,20-21,24,28,30-31,36H,6-11,15-16,19,22-23H2,1-5H3.

What are the key properties of [2-benzyl-1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-17-hydroxy-1,4,7-trioxoheptadec-5-en-3-yl] acetate?

[2-benzyl-1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-17-hydroxy-1,4,7-trioxoheptadec-5-en-3-yl] acetate has a molecular weight of 599.77 g/mol, XLogP of 5.76, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-benzyl-1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-17-hydroxy-1,4,7-trioxoheptadec-5-en-3-yl] acetate is sourced from PubChem (CID 3333316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).