(E,2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)phenyl]-2,7-di(propan-2-yl)oct-4-ene-1,8-dione

C35H47NO7 — CID 59326334

About (E,2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)phenyl]-2,7-di(propan-2-yl)oct-4-ene-1,8-dione

(E,2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)phenyl]-2,7-di(propan-2-yl)oct-4-ene-1,8-dione (PubChem CID 59326334) has the molecular formula C35H47NO7 and a molecular weight of 596.78 g/mol. Its IUPAC name is (E,2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)phenyl]-2,7-di(propan-2-yl)oct-4-ene-1,8-dione.

Molecular Properties

• Compound Name: (E,2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)phenyl]-2,7-di(propan-2-yl)oct-4-ene-1,8-dione
• PubChem CID: 59326334
• Molecular Formula: C35H47NO7
• Molecular Weight: 596.78 g/mol
• Exact Mass: 596.35
• IUPAC Name: (E,2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)phenyl]-2,7-di(propan-2-yl)oct-4-ene-1,8-dione
• SMILES: [2H]C([2H])([2H])Oc1ccc(C(=O)C(C/C=C/C[C@H](C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)C(C)C)C(C)C)cc1OCCCOC
• InChI: InChI=1S/C35H47NO7/c1-24(2)29(33(37)27-17-18-31(41-6)32(22-27)42-20-12-19-40-5)15-10-11-16-30(25(3)4)34(38)36-28(23-43-35(36)39)21-26-13-8-7-9-14-26/h7-11,13-14,17-18,22,24-25,28-30H,12,15-16,19-21,23H2,1-6H3/b11-10+/t28-,29?,30-/m0/s1/i6D3
• InChIKey: UQHGGTZSSUGKFG-XOGKJQGCSA-N
• XLogP: 6.76
• TPSA: 91.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.78
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)phenyl]-2,7-di(propan-2-yl)oct-4-ene-1,8-dione?

The IUPAC name of (E,2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)phenyl]-2,7-di(propan-2-yl)oct-4-ene-1,8-dione (CID 59326334) is (E,2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)phenyl]-2,7-di(propan-2-yl)oct-4-ene-1,8-dione.

What is the SMILES notation for (E,2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)phenyl]-2,7-di(propan-2-yl)oct-4-ene-1,8-dione?

The canonical SMILES for (E,2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)phenyl]-2,7-di(propan-2-yl)oct-4-ene-1,8-dione is [2H]C([2H])([2H])Oc1ccc(C(=O)C(C/C=C/C[C@H](C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)C(C)C)C(C)C)cc1OCCCOC.

What is the InChIKey of (E,2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)phenyl]-2,7-di(propan-2-yl)oct-4-ene-1,8-dione?

The InChIKey is UQHGGTZSSUGKFG-XOGKJQGCSA-N. The full InChI is InChI=1S/C35H47NO7/c1-24(2)29(33(37)27-17-18-31(41-6)32(22-27)42-20-12-19-40-5)15-10-11-16-30(25(3)4)34(38)36-28(23-43-35(36)39)21-26-13-8-7-9-14-26/h7-11,13-14,17-18,22,24-25,28-30H,12,15-16,19-21,23H2,1-6H3/b11-10+/t28-,29?,30-/m0/s1/i6D3.

What are the key properties of (E,2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)phenyl]-2,7-di(propan-2-yl)oct-4-ene-1,8-dione?

(E,2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)phenyl]-2,7-di(propan-2-yl)oct-4-ene-1,8-dione has a molecular weight of 596.78 g/mol, XLogP of 6.76, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[3-(3-methoxypropoxy)-4-(trideuteriomethoxy)phenyl]-2,7-di(propan-2-yl)oct-4-ene-1,8-dione is sourced from PubChem (CID 59326334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).