(4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one

C31H43NO6Si — CID 156665880

About (4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one (PubChem CID 156665880) has the molecular formula C31H43NO6Si and a molecular weight of 553.77 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one
• PubChem CID: 156665880
• Molecular Formula: C31H43NO6Si
• Molecular Weight: 553.77 g/mol
• Exact Mass: 553.29
• IUPAC Name: (4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one
• SMILES: C=C[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)[C@H](CCOCc1ccc(OC)cc1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C31H43NO6Si/c1-8-27(29(33)32-25(22-37-30(32)34)20-23-12-10-9-11-13-23)28(38-39(6,7)31(2,3)4)18-19-36-21-24-14-16-26(35-5)17-15-24/h8-17,25,27-28H,1,18-22H2,2-7H3/t25-,27-,28+/m1/s1
• InChIKey: WGBLLDUAMBXREV-KZQOYIJHSA-N
• XLogP: 6.38
• TPSA: 74.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.77
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one (CID 156665880) is (4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one is C=C[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)[C@H](CCOCc1ccc(OC)cc1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one?

The InChIKey is WGBLLDUAMBXREV-KZQOYIJHSA-N. The full InChI is InChI=1S/C31H43NO6Si/c1-8-27(29(33)32-25(22-37-30(32)34)20-23-12-10-9-11-13-23)28(38-39(6,7)31(2,3)4)18-19-36-21-24-14-16-26(35-5)17-15-24/h8-17,25,27-28H,1,18-22H2,2-7H3/t25-,27-,28+/m1/s1.

What are the key properties of (4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one?

(4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one has a molecular weight of 553.77 g/mol, XLogP of 6.38, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 156665880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).