methyl (1S)-2-deuterio-3-oxo-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate

C18H17NO6 — CID 135013522

About methyl (1S)-2-deuterio-3-oxo-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate

methyl (1S)-2-deuterio-3-oxo-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate (PubChem CID 135013522) has the molecular formula C18H17NO6 and a molecular weight of 344.34 g/mol. Its IUPAC name is methyl (1S)-2-deuterio-3-oxo-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1S)-2-deuterio-3-oxo-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
• PubChem CID: 135013522
• Molecular Formula: C18H17NO6
• Molecular Weight: 344.34 g/mol
• Exact Mass: 344.11
• IUPAC Name: methyl (1S)-2-deuterio-3-oxo-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
• SMILES: [2H]C1(N2C(=O)OC[C@H]2c2ccccc2)C(=O)CC2C=C[C@]1(C(=O)OC)O2
• InChI: InChI=1S/C18H17NO6/c1-23-16(21)18-8-7-12(25-18)9-14(20)15(18)19-13(10-24-17(19)22)11-5-3-2-4-6-11/h2-8,12-13,15H,9-10H2,1H3/t12?,13-,15?,18-/m0/s1/i15D
• InChIKey: JTGTTYQTDWHNBE-IAUUAWFISA-N
• XLogP: 1.39
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.34
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-2-deuterio-3-oxo-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate?

The IUPAC name of methyl (1S)-2-deuterio-3-oxo-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate (CID 135013522) is methyl (1S)-2-deuterio-3-oxo-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate.

What is the SMILES notation for methyl (1S)-2-deuterio-3-oxo-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate?

The canonical SMILES for methyl (1S)-2-deuterio-3-oxo-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate is [2H]C1(N2C(=O)OC[C@H]2c2ccccc2)C(=O)CC2C=C[C@]1(C(=O)OC)O2.

What is the InChIKey of methyl (1S)-2-deuterio-3-oxo-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate?

The InChIKey is JTGTTYQTDWHNBE-IAUUAWFISA-N. The full InChI is InChI=1S/C18H17NO6/c1-23-16(21)18-8-7-12(25-18)9-14(20)15(18)19-13(10-24-17(19)22)11-5-3-2-4-6-11/h2-8,12-13,15H,9-10H2,1H3/t12?,13-,15?,18-/m0/s1/i15D.

What are the key properties of methyl (1S)-2-deuterio-3-oxo-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate?

methyl (1S)-2-deuterio-3-oxo-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate has a molecular weight of 344.34 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S)-2-deuterio-3-oxo-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate is sourced from PubChem (CID 135013522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).