(4S,5R)-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C31H36BrNO10 — CID 6709623

About (4S,5R)-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4S,5R)-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 6709623) has the molecular formula C31H36BrNO10 and a molecular weight of 662.53 g/mol. Its IUPAC name is (4S,5R)-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
• PubChem CID: 6709623
• Molecular Formula: C31H36BrNO10
• Molecular Weight: 662.53 g/mol
• Exact Mass: 661.15
• IUPAC Name: (4S,5R)-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
• SMILES: CO[C@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C)[C@@H]1O[C@](O)(CCCOC[C@@H](CO)OCc2ccccc2)C(Br)=CC1=O
• InChI: InChI=1S/C31H36BrNO10/c1-20-26(22-12-7-4-8-13-22)42-30(37)33(20)29(36)28(39-2)27-24(35)16-25(32)31(38,43-27)14-9-15-40-19-23(17-34)41-18-21-10-5-3-6-11-21/h3-8,10-13,16,20,23,26-28,34,38H,9,14-15,17-19H2,1-2H3/t20-,23+,26-,27+,28-,31+/m0/s1
• InChIKey: ZCVURIZRLWKFAZ-GAUUIBRISA-N
• XLogP: 3.42
• TPSA: 141.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.53
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,5R)-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 6709623) is (4S,5R)-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

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

The canonical SMILES for (4S,5R)-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is CO[C@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C)[C@@H]1O[C@](O)(CCCOC[C@@H](CO)OCc2ccccc2)C(Br)=CC1=O.

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

The InChIKey is ZCVURIZRLWKFAZ-GAUUIBRISA-N. The full InChI is InChI=1S/C31H36BrNO10/c1-20-26(22-12-7-4-8-13-22)42-30(37)33(20)29(36)28(39-2)27-24(35)16-25(32)31(38,43-27)14-9-15-40-19-23(17-34)41-18-21-10-5-3-6-11-21/h3-8,10-13,16,20,23,26-28,34,38H,9,14-15,17-19H2,1-2H3/t20-,23+,26-,27+,28-,31+/m0/s1.

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

(4S,5R)-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 662.53 g/mol, XLogP of 3.42, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 6709623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).