methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxopent-4-enoyloxy)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate

C28H37NO8Si — CID 57291041

About methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxopent-4-enoyloxy)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate

methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxopent-4-enoyloxy)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate (PubChem CID 57291041) has the molecular formula C28H37NO8Si and a molecular weight of 543.69 g/mol. Its IUPAC name is methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxopent-4-enoyloxy)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxopent-4-enoyloxy)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate
• PubChem CID: 57291041
• Molecular Formula: C28H37NO8Si
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.23
• IUPAC Name: methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxopent-4-enoyloxy)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate
• 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(C(=O)OC)cc2C1=O
• InChI: InChI=1S/C28H37NO8Si/c1-9-10-21(30)27(34)36-29-23(22(25(29)32)16(2)37-38(7,8)28(3,4)5)19-14-13-17-11-12-18(26(33)35-6)15-20(17)24(19)31/h9,11-12,15-16,19,22-23H,1,10,13-14H2,2-8H3/t16-,19-,22-,23-/m1/s1
• InChIKey: XXKYBDYGRFNAKT-BGACZQCLSA-N
• XLogP: 4.06
• TPSA: 116.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxopent-4-enoyloxy)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate?

The IUPAC name of methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxopent-4-enoyloxy)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate (CID 57291041) is methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxopent-4-enoyloxy)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate.

What is the SMILES notation for methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxopent-4-enoyloxy)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate?

The canonical SMILES for methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxopent-4-enoyloxy)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate 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(C(=O)OC)cc2C1=O.

What is the InChIKey of methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxopent-4-enoyloxy)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate?

The InChIKey is XXKYBDYGRFNAKT-BGACZQCLSA-N. The full InChI is InChI=1S/C28H37NO8Si/c1-9-10-21(30)27(34)36-29-23(22(25(29)32)16(2)37-38(7,8)28(3,4)5)19-14-13-17-11-12-18(26(33)35-6)15-20(17)24(19)31/h9,11-12,15-16,19,22-23H,1,10,13-14H2,2-8H3/t16-,19-,22-,23-/m1/s1.

What are the key properties of methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxopent-4-enoyloxy)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate?

methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxopent-4-enoyloxy)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate has a molecular weight of 543.69 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxopent-4-enoyloxy)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate is sourced from PubChem (CID 57291041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).