[(2R,3R)-2-benzyl-10-(2-hydroxyethoxy)-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate

C34H41NO9 — CID 6668058

About [(2R,3R)-2-benzyl-10-(2-hydroxyethoxy)-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate

[(2R,3R)-2-benzyl-10-(2-hydroxyethoxy)-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate (PubChem CID 6668058) has the molecular formula C34H41NO9 and a molecular weight of 607.70 g/mol. Its IUPAC name is [(2R,3R)-2-benzyl-10-(2-hydroxyethoxy)-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R)-2-benzyl-10-(2-hydroxyethoxy)-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate
• PubChem CID: 6668058
• Molecular Formula: C34H41NO9
• Molecular Weight: 607.70 g/mol
• Exact Mass: 607.28
• IUPAC Name: [(2R,3R)-2-benzyl-10-(2-hydroxyethoxy)-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate
• SMILES: CC(=O)O[C@@H](C(=O)C=C(C(=O)CCCOCCO)c1cccc(C)c1)[C@@H](Cc1ccccc1)C(=O)N1C(=O)OC[C@H]1C(C)C
• InChI: InChI=1S/C34H41NO9/c1-22(2)29-21-43-34(41)35(29)33(40)28(19-25-11-6-5-7-12-25)32(44-24(4)37)31(39)20-27(26-13-8-10-23(3)18-26)30(38)14-9-16-42-17-15-36/h5-8,10-13,18,20,22,28-29,32,36H,9,14-17,19,21H2,1-4H3/t28-,29+,32-/m1/s1
• InChIKey: LNODXDMHNPWIAF-VQCQPQSOSA-N
• XLogP: 4.10
• TPSA: 136.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.70
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 [(2R,3R)-2-benzyl-10-(2-hydroxyethoxy)-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate?

The IUPAC name of [(2R,3R)-2-benzyl-10-(2-hydroxyethoxy)-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate (CID 6668058) is [(2R,3R)-2-benzyl-10-(2-hydroxyethoxy)-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate.

What is the SMILES notation for [(2R,3R)-2-benzyl-10-(2-hydroxyethoxy)-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate?

The canonical SMILES for [(2R,3R)-2-benzyl-10-(2-hydroxyethoxy)-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate is CC(=O)O[C@@H](C(=O)C=C(C(=O)CCCOCCO)c1cccc(C)c1)[C@@H](Cc1ccccc1)C(=O)N1C(=O)OC[C@H]1C(C)C.

What is the InChIKey of [(2R,3R)-2-benzyl-10-(2-hydroxyethoxy)-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate?

The InChIKey is LNODXDMHNPWIAF-VQCQPQSOSA-N. The full InChI is InChI=1S/C34H41NO9/c1-22(2)29-21-43-34(41)35(29)33(40)28(19-25-11-6-5-7-12-25)32(44-24(4)37)31(39)20-27(26-13-8-10-23(3)18-26)30(38)14-9-16-42-17-15-36/h5-8,10-13,18,20,22,28-29,32,36H,9,14-17,19,21H2,1-4H3/t28-,29+,32-/m1/s1.

What are the key properties of [(2R,3R)-2-benzyl-10-(2-hydroxyethoxy)-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate?

[(2R,3R)-2-benzyl-10-(2-hydroxyethoxy)-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate has a molecular weight of 607.70 g/mol, XLogP of 4.10, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-2-benzyl-10-(2-hydroxyethoxy)-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate is sourced from PubChem (CID 6668058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).