(4S)-3-[(1Z)-1-[tert-butyl(diphenyl)silyl]oxybuta-1,3-dienyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

C76H82N2O6Si2 — CID 139049588

About (4S)-3-[(1Z)-1-[tert-butyl(diphenyl)silyl]oxybuta-1,3-dienyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(1Z)-1-[tert-butyl(diphenyl)silyl]oxybuta-1,3-dienyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 139049588) has the molecular formula C76H82N2O6Si2 and a molecular weight of 1175.67 g/mol. Its IUPAC name is (4S)-3-[(1Z)-1-[tert-butyl(diphenyl)silyl]oxybuta-1,3-dienyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[(1Z)-1-[tert-butyl(diphenyl)silyl]oxybuta-1,3-dienyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
• PubChem CID: 139049588
• Molecular Formula: C76H82N2O6Si2
• Molecular Weight: 1175.67 g/mol
• Exact Mass: 1174.57
• IUPAC Name: (4S)-3-[(1Z)-1-[tert-butyl(diphenyl)silyl]oxybuta-1,3-dienyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
• SMILES: C=C/C=C(\O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C.C=C/C=C(\O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C
• InChI: InChI=1S/2C38H41NO3Si/c2*1-7-20-34(42-43(37(4,5)6,32-25-16-10-17-26-32)33-27-18-11-19-28-33)39-35(29(2)3)38(41-36(39)40,30-21-12-8-13-22-30)31-23-14-9-15-24-31/h2*7-29,35H,1H2,2-6H3/b2*34-20-/t2*35-/m00/s1
• InChIKey: OIAHDKYJQYMGTA-CXSOGOPNSA-N
• XLogP: 16.02
• TPSA: 77.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1175.67
LogP ≤ 5	16.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(1Z)-1-[tert-butyl(diphenyl)silyl]oxybuta-1,3-dienyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-3-[(1Z)-1-[tert-butyl(diphenyl)silyl]oxybuta-1,3-dienyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 139049588) is (4S)-3-[(1Z)-1-[tert-butyl(diphenyl)silyl]oxybuta-1,3-dienyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-3-[(1Z)-1-[tert-butyl(diphenyl)silyl]oxybuta-1,3-dienyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-3-[(1Z)-1-[tert-butyl(diphenyl)silyl]oxybuta-1,3-dienyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is C=C/C=C(\O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C.C=C/C=C(\O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C.

What is the InChIKey of (4S)-3-[(1Z)-1-[tert-butyl(diphenyl)silyl]oxybuta-1,3-dienyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?

The InChIKey is OIAHDKYJQYMGTA-CXSOGOPNSA-N. The full InChI is InChI=1S/2C38H41NO3Si/c2*1-7-20-34(42-43(37(4,5)6,32-25-16-10-17-26-32)33-27-18-11-19-28-33)39-35(29(2)3)38(41-36(39)40,30-21-12-8-13-22-30)31-23-14-9-15-24-31/h2*7-29,35H,1H2,2-6H3/b2*34-20-/t2*35-/m00/s1.

What are the key properties of (4S)-3-[(1Z)-1-[tert-butyl(diphenyl)silyl]oxybuta-1,3-dienyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?

(4S)-3-[(1Z)-1-[tert-butyl(diphenyl)silyl]oxybuta-1,3-dienyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 1175.67 g/mol, XLogP of 16.02, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[(1Z)-1-[tert-butyl(diphenyl)silyl]oxybuta-1,3-dienyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 139049588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).