[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate

C26H34ClNO6Si — CID 56979769

About [(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate

[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate (PubChem CID 56979769) has the molecular formula C26H34ClNO6Si and a molecular weight of 520.10 g/mol. Its IUPAC name is [(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate.

Molecular Properties

• Compound Name: [(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate
• PubChem CID: 56979769
• Molecular Formula: C26H34ClNO6Si
• Molecular Weight: 520.10 g/mol
• Exact Mass: 519.18
• IUPAC Name: [(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate
• SMILES: C=CCC(=O)C(=O)ON1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]1CCc2ccc(Cl)cc2C1=O
• InChI: InChI=1S/C26H34ClNO6Si/c1-8-9-20(29)25(32)33-28-22(18-13-11-16-10-12-17(27)14-19(16)23(18)30)21(24(28)31)15(2)34-35(6,7)26(3,4)5/h8,10,12,14-15,18,21-22H,1,9,11,13H2,2-7H3/t15-,18+,21-,22-/m1/s1
• InChIKey: PZWHSCCECCNSGV-ZOIWCPRRSA-N
• XLogP: 4.93
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.10
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', '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 [(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate?

The IUPAC name of [(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate (CID 56979769) is [(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate.

What is the SMILES notation for [(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate?

The canonical SMILES for [(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate is C=CCC(=O)C(=O)ON1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]1CCc2ccc(Cl)cc2C1=O.

What is the InChIKey of [(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate?

The InChIKey is PZWHSCCECCNSGV-ZOIWCPRRSA-N. The full InChI is InChI=1S/C26H34ClNO6Si/c1-8-9-20(29)25(32)33-28-22(18-13-11-16-10-12-17(27)14-19(16)23(18)30)21(24(28)31)15(2)34-35(6,7)26(3,4)5/h8,10,12,14-15,18,21-22H,1,9,11,13H2,2-7H3/t15-,18+,21-,22-/m1/s1.

What are the key properties of [(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate?

[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate has a molecular weight of 520.10 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-4-oxoazetidin-1-yl] 2-oxopent-4-enoate is sourced from PubChem (CID 56979769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).