[1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate

C26H27N3O8 — CID 23985888

About [1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate

[1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate (PubChem CID 23985888) has the molecular formula C26H27N3O8 and a molecular weight of 509.52 g/mol. Its IUPAC name is [1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate
• PubChem CID: 23985888
• Molecular Formula: C26H27N3O8
• Molecular Weight: 509.52 g/mol
• Exact Mass: 509.18
• IUPAC Name: [1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate
• SMILES: CC(=O)OC1CC(=O)N1c1cccc(CN2C(=O)[C@](O)([C@H](C)/C=C/CCO)c3cc([N+](=O)[O-])ccc32)c1
• InChI: InChI=1S/C26H27N3O8/c1-16(6-3-4-11-30)26(34)21-13-20(29(35)36)9-10-22(21)27(25(26)33)15-18-7-5-8-19(12-18)28-23(32)14-24(28)37-17(2)31/h3,5-10,12-13,16,24,30,34H,4,11,14-15H2,1-2H3/b6-3+/t16-,24?,26+/m1/s1
• InChIKey: MMWNEIUCJACQIA-KRMPKSISSA-N
• XLogP: 2.53
• TPSA: 150.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.52
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate?

The IUPAC name of [1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate (CID 23985888) is [1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate.

What is the SMILES notation for [1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate?

The canonical SMILES for [1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate is CC(=O)OC1CC(=O)N1c1cccc(CN2C(=O)[C@](O)([C@H](C)/C=C/CCO)c3cc([N+](=O)[O-])ccc32)c1.

What is the InChIKey of [1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate?

The InChIKey is MMWNEIUCJACQIA-KRMPKSISSA-N. The full InChI is InChI=1S/C26H27N3O8/c1-16(6-3-4-11-30)26(34)21-13-20(29(35)36)9-10-22(21)27(25(26)33)15-18-7-5-8-19(12-18)28-23(32)14-24(28)37-17(2)31/h3,5-10,12-13,16,24,30,34H,4,11,14-15H2,1-2H3/b6-3+/t16-,24?,26+/m1/s1.

What are the key properties of [1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate?

[1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate has a molecular weight of 509.52 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate is sourced from PubChem (CID 23985888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).