(4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one

C22H26BrNO8 — CID 6709601

About (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one (PubChem CID 6709601) has the molecular formula C22H26BrNO8 and a molecular weight of 512.35 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one
• PubChem CID: 6709601
• Molecular Formula: C22H26BrNO8
• Molecular Weight: 512.35 g/mol
• Exact Mass: 511.08
• IUPAC Name: (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one
• SMILES: CO[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H]1O[C@](O)(CCCCO)C(Br)=CC1=O
• InChI: InChI=1S/C22H26BrNO8/c1-30-19(18-16(26)12-17(23)22(29,32-18)9-5-6-10-25)20(27)24-15(13-31-21(24)28)11-14-7-3-2-4-8-14/h2-4,7-8,12,15,18-19,25,29H,5-6,9-11,13H2,1H3/t15-,18+,19-,22+/m0/s1
• InChIKey: ASYDPONINDGEFG-TUXJCPBXSA-N
• XLogP: 1.69
• TPSA: 122.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.35
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one (CID 6709601) is (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one is CO[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H]1O[C@](O)(CCCCO)C(Br)=CC1=O.

What is the InChIKey of (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one?

The InChIKey is ASYDPONINDGEFG-TUXJCPBXSA-N. The full InChI is InChI=1S/C22H26BrNO8/c1-30-19(18-16(26)12-17(23)22(29,32-18)9-5-6-10-25)20(27)24-15(13-31-21(24)28)11-14-7-3-2-4-8-14/h2-4,7-8,12,15,18-19,25,29H,5-6,9-11,13H2,1H3/t15-,18+,19-,22+/m0/s1.

What are the key properties of (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one?

(4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one has a molecular weight of 512.35 g/mol, XLogP of 1.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 6709601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).