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

C33H40BrNO9 — CID 135781061

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

(4R)-3-[(2S)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 135781061) has the molecular formula C33H40BrNO9 and a molecular weight of 674.59 g/mol. Its IUPAC name is (4R)-3-[(2S)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4R)-3-[(2S)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
• PubChem CID: 135781061
• Molecular Formula: C33H40BrNO9
• Molecular Weight: 674.59 g/mol
• Exact Mass: 673.19
• IUPAC Name: (4R)-3-[(2S)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
• SMILES: CC(C)[C@@H]1COC(=O)N1C(=O)[C@@H](Cc1ccccc1)[C@H]1O[C@@](O)(CCCOC[C@@H](CO)OCc2ccccc2)C(Br)=CC1=O
• InChI: InChI=1S/C33H40BrNO9/c1-22(2)27-21-43-32(39)35(27)31(38)26(16-23-10-5-3-6-11-23)30-28(37)17-29(34)33(40,44-30)14-9-15-41-20-25(18-36)42-19-24-12-7-4-8-13-24/h3-8,10-13,17,22,25-27,30,36,40H,9,14-16,18-21H2,1-2H3/t25-,26+,27+,30-,33+/m1/s1
• InChIKey: QIOGQIMBRGJXQF-PWCNWMILSA-N
• XLogP: 4.16
• TPSA: 131.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.59
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
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)-3-[(2S)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The IUPAC name of (4R)-3-[(2S)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 135781061) is (4R)-3-[(2S)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

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

The canonical SMILES for (4R)-3-[(2S)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@@H]1COC(=O)N1C(=O)[C@@H](Cc1ccccc1)[C@H]1O[C@@](O)(CCCOC[C@@H](CO)OCc2ccccc2)C(Br)=CC1=O.

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

The InChIKey is QIOGQIMBRGJXQF-PWCNWMILSA-N. The full InChI is InChI=1S/C33H40BrNO9/c1-22(2)27-21-43-32(39)35(27)31(38)26(16-23-10-5-3-6-11-23)30-28(37)17-29(34)33(40,44-30)14-9-15-41-20-25(18-36)42-19-24-12-7-4-8-13-24/h3-8,10-13,17,22,25-27,30,36,40H,9,14-16,18-21H2,1-2H3/t25-,26+,27+,30-,33+/m1/s1.

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

(4R)-3-[(2S)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 674.59 g/mol, XLogP of 4.16, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[(2S)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 135781061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).