(4R,5S)-4-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5-[(1R)-1-tri(propan-2-yl)silyloxyprop-2-enyl]pyrrolidin-2-one

C33H57NO3Si — CID 101419341

About (4R,5S)-4-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5-[(1R)-1-tri(propan-2-yl)silyloxyprop-2-enyl]pyrrolidin-2-one

(4R,5S)-4-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5-[(1R)-1-tri(propan-2-yl)silyloxyprop-2-enyl]pyrrolidin-2-one (PubChem CID 101419341) has the molecular formula C33H57NO3Si and a molecular weight of 543.91 g/mol. Its IUPAC name is (4R,5S)-4-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5-[(1R)-1-tri(propan-2-yl)silyloxyprop-2-enyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4R,5S)-4-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5-[(1R)-1-tri(propan-2-yl)silyloxyprop-2-enyl]pyrrolidin-2-one
• PubChem CID: 101419341
• Molecular Formula: C33H57NO3Si
• Molecular Weight: 543.91 g/mol
• Exact Mass: 543.41
• IUPAC Name: (4R,5S)-4-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5-[(1R)-1-tri(propan-2-yl)silyloxyprop-2-enyl]pyrrolidin-2-one
• SMILES: C=C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]1NC(=O)C[C@H]1OC(C)c1c(C(C)C)cc(C(C)C)cc1C(C)C
• InChI: InChI=1S/C33H57NO3Si/c1-15-29(37-38(22(8)9,23(10)11)24(12)13)33-30(18-31(35)34-33)36-25(14)32-27(20(4)5)16-26(19(2)3)17-28(32)21(6)7/h15-17,19-25,29-30,33H,1,18H2,2-14H3,(H,34,35)/t25?,29-,30-,33-/m1/s1
• InChIKey: LRQJMHMTSUFYAG-APJPXATOSA-N
• XLogP: 9.14
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.91
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5-[(1R)-1-tri(propan-2-yl)silyloxyprop-2-enyl]pyrrolidin-2-one?

The IUPAC name of (4R,5S)-4-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5-[(1R)-1-tri(propan-2-yl)silyloxyprop-2-enyl]pyrrolidin-2-one (CID 101419341) is (4R,5S)-4-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5-[(1R)-1-tri(propan-2-yl)silyloxyprop-2-enyl]pyrrolidin-2-one.

What is the SMILES notation for (4R,5S)-4-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5-[(1R)-1-tri(propan-2-yl)silyloxyprop-2-enyl]pyrrolidin-2-one?

The canonical SMILES for (4R,5S)-4-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5-[(1R)-1-tri(propan-2-yl)silyloxyprop-2-enyl]pyrrolidin-2-one is C=C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]1NC(=O)C[C@H]1OC(C)c1c(C(C)C)cc(C(C)C)cc1C(C)C.

What is the InChIKey of (4R,5S)-4-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5-[(1R)-1-tri(propan-2-yl)silyloxyprop-2-enyl]pyrrolidin-2-one?

The InChIKey is LRQJMHMTSUFYAG-APJPXATOSA-N. The full InChI is InChI=1S/C33H57NO3Si/c1-15-29(37-38(22(8)9,23(10)11)24(12)13)33-30(18-31(35)34-33)36-25(14)32-27(20(4)5)16-26(19(2)3)17-28(32)21(6)7/h15-17,19-25,29-30,33H,1,18H2,2-14H3,(H,34,35)/t25?,29-,30-,33-/m1/s1.

What are the key properties of (4R,5S)-4-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5-[(1R)-1-tri(propan-2-yl)silyloxyprop-2-enyl]pyrrolidin-2-one?

(4R,5S)-4-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5-[(1R)-1-tri(propan-2-yl)silyloxyprop-2-enyl]pyrrolidin-2-one has a molecular weight of 543.91 g/mol, XLogP of 9.14, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-4-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5-[(1R)-1-tri(propan-2-yl)silyloxyprop-2-enyl]pyrrolidin-2-one is sourced from PubChem (CID 101419341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).