[(3R,4S)-2,4-dimethyl-5-oxo-5-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pent-1-en-3-yl] 2-diphenylphosphanylbenzoate

C32H34NO5P — CID 100993117

About [(3R,4S)-2,4-dimethyl-5-oxo-5-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pent-1-en-3-yl] 2-diphenylphosphanylbenzoate

[(3R,4S)-2,4-dimethyl-5-oxo-5-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pent-1-en-3-yl] 2-diphenylphosphanylbenzoate (PubChem CID 100993117) has the molecular formula C32H34NO5P and a molecular weight of 543.60 g/mol. Its IUPAC name is [(3R,4S)-2,4-dimethyl-5-oxo-5-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pent-1-en-3-yl] 2-diphenylphosphanylbenzoate.

Molecular Properties

• Compound Name: [(3R,4S)-2,4-dimethyl-5-oxo-5-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pent-1-en-3-yl] 2-diphenylphosphanylbenzoate
• PubChem CID: 100993117
• Molecular Formula: C32H34NO5P
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.22
• IUPAC Name: [(3R,4S)-2,4-dimethyl-5-oxo-5-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pent-1-en-3-yl] 2-diphenylphosphanylbenzoate
• SMILES: C=C(C)[C@H](OC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)[C@H](C)C(=O)N1C(=O)OC[C@H]1C(C)C
• InChI: InChI=1S/C32H34NO5P/c1-21(2)27-20-37-32(36)33(27)30(34)23(5)29(22(3)4)38-31(35)26-18-12-13-19-28(26)39(24-14-8-6-9-15-24)25-16-10-7-11-17-25/h6-19,21,23,27,29H,3,20H2,1-2,4-5H3/t23-,27-,29-/m0/s1
• InChIKey: QLEJUQBVPIGWID-HTZJHERLSA-N
• XLogP: 5.19
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-2,4-dimethyl-5-oxo-5-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pent-1-en-3-yl] 2-diphenylphosphanylbenzoate?

The IUPAC name of [(3R,4S)-2,4-dimethyl-5-oxo-5-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pent-1-en-3-yl] 2-diphenylphosphanylbenzoate (CID 100993117) is [(3R,4S)-2,4-dimethyl-5-oxo-5-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pent-1-en-3-yl] 2-diphenylphosphanylbenzoate.

What is the SMILES notation for [(3R,4S)-2,4-dimethyl-5-oxo-5-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pent-1-en-3-yl] 2-diphenylphosphanylbenzoate?

The canonical SMILES for [(3R,4S)-2,4-dimethyl-5-oxo-5-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pent-1-en-3-yl] 2-diphenylphosphanylbenzoate is C=C(C)[C@H](OC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)[C@H](C)C(=O)N1C(=O)OC[C@H]1C(C)C.

What is the InChIKey of [(3R,4S)-2,4-dimethyl-5-oxo-5-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pent-1-en-3-yl] 2-diphenylphosphanylbenzoate?

The InChIKey is QLEJUQBVPIGWID-HTZJHERLSA-N. The full InChI is InChI=1S/C32H34NO5P/c1-21(2)27-20-37-32(36)33(27)30(34)23(5)29(22(3)4)38-31(35)26-18-12-13-19-28(26)39(24-14-8-6-9-15-24)25-16-10-7-11-17-25/h6-19,21,23,27,29H,3,20H2,1-2,4-5H3/t23-,27-,29-/m0/s1.

What are the key properties of [(3R,4S)-2,4-dimethyl-5-oxo-5-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pent-1-en-3-yl] 2-diphenylphosphanylbenzoate?

[(3R,4S)-2,4-dimethyl-5-oxo-5-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pent-1-en-3-yl] 2-diphenylphosphanylbenzoate has a molecular weight of 543.60 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-2,4-dimethyl-5-oxo-5-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pent-1-en-3-yl] 2-diphenylphosphanylbenzoate is sourced from PubChem (CID 100993117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).