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

C31H35NO9 — CID 23307602

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

(4R)-4-benzyl-3-[(2R)-2-[(2S)-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propylidene]-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one (PubChem CID 23307602) has the molecular formula C31H35NO9 and a molecular weight of 565.62 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(2R)-2-[(2S)-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propylidene]-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4R)-4-benzyl-3-[(2R)-2-[(2S)-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propylidene]-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one
• PubChem CID: 23307602
• Molecular Formula: C31H35NO9
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.23
• IUPAC Name: (4R)-4-benzyl-3-[(2R)-2-[(2S)-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propylidene]-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]1OC(=CCCOC[C@@H](CO)OCc2ccccc2)C=CC1=O
• InChI: InChI=1S/C31H35NO9/c1-37-29(30(35)32-24(20-40-31(32)36)17-22-9-4-2-5-10-22)28-27(34)15-14-25(41-28)13-8-16-38-21-26(18-33)39-19-23-11-6-3-7-12-23/h2-7,9-15,24,26,28-29,33H,8,16-21H2,1H3/t24-,26-,28-,29-/m1/s1
• InChIKey: NAFNUJACRLITHL-BRLXWGKWSA-N
• XLogP: 2.98
• TPSA: 120.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R)-4-benzyl-3-[(2R)-2-[(2S)-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propylidene]-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one (CID 23307602) is (4R)-4-benzyl-3-[(2R)-2-[(2S)-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propylidene]-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one.

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

The canonical SMILES for (4R)-4-benzyl-3-[(2R)-2-[(2S)-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propylidene]-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]1OC(=CCCOC[C@@H](CO)OCc2ccccc2)C=CC1=O.

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

The InChIKey is NAFNUJACRLITHL-BRLXWGKWSA-N. The full InChI is InChI=1S/C31H35NO9/c1-37-29(30(35)32-24(20-40-31(32)36)17-22-9-4-2-5-10-22)28-27(34)15-14-25(41-28)13-8-16-38-21-26(18-33)39-19-23-11-6-3-7-12-23/h2-7,9-15,24,26,28-29,33H,8,16-21H2,1H3/t24-,26-,28-,29-/m1/s1.

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

(4R)-4-benzyl-3-[(2R)-2-[(2S)-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propylidene]-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one has a molecular weight of 565.62 g/mol, XLogP of 2.98, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-benzyl-3-[(2R)-2-[(2S)-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propylidene]-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 23307602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).