[1-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate

C28H33N3O9Si — CID 23788154

About [1-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate

[1-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate (PubChem CID 23788154) has the molecular formula C28H33N3O9Si and a molecular weight of 583.67 g/mol. Its IUPAC name is [1-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate
• PubChem CID: 23788154
• Molecular Formula: C28H33N3O9Si
• Molecular Weight: 583.67 g/mol
• Exact Mass: 583.20
• IUPAC Name: [1-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate
• SMILES: CC(=O)OC1CC(=O)N1c1ccc(CN2C(=O)[C@@]3(O[C@@H](CCO)[C@H]([Si](C)(C)O)[C@H]3C)c3cc([N+](=O)[O-])ccc32)cc1
• InChI: InChI=1S/C28H33N3O9Si/c1-16-26(41(3,4)38)23(11-12-32)40-28(16)21-13-20(31(36)37)9-10-22(21)29(27(28)35)15-18-5-7-19(8-6-18)30-24(34)14-25(30)39-17(2)33/h5-10,13,16,23,25-26,32,38H,11-12,14-15H2,1-4H3/t16-,23+,25?,26-,28+/m1/s1
• InChIKey: LLNPXNZYULJPND-FTDKFPKGSA-N
• XLogP: 2.95
• TPSA: 159.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.67
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate?

The IUPAC name of [1-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate (CID 23788154) is [1-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate.

What is the SMILES notation for [1-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate?

The canonical SMILES for [1-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate is CC(=O)OC1CC(=O)N1c1ccc(CN2C(=O)[C@@]3(O[C@@H](CCO)[C@H]([Si](C)(C)O)[C@H]3C)c3cc([N+](=O)[O-])ccc32)cc1.

What is the InChIKey of [1-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate?

The InChIKey is LLNPXNZYULJPND-FTDKFPKGSA-N. The full InChI is InChI=1S/C28H33N3O9Si/c1-16-26(41(3,4)38)23(11-12-32)40-28(16)21-13-20(31(36)37)9-10-22(21)29(27(28)35)15-18-5-7-19(8-6-18)30-24(34)14-25(30)39-17(2)33/h5-10,13,16,23,25-26,32,38H,11-12,14-15H2,1-4H3/t16-,23+,25?,26-,28+/m1/s1.

What are the key properties of [1-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate?

[1-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate has a molecular weight of 583.67 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate is sourced from PubChem (CID 23788154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).