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

C27H36BrNO9 — CID 135781056

About (4R)-3-[(2S)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[2-(2-hydroxyethoxy)ethoxy]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-[2-(2-hydroxyethoxy)ethoxy]propyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 135781056) has the molecular formula C27H36BrNO9 and a molecular weight of 598.49 g/mol. Its IUPAC name is (4R)-3-[(2S)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[2-(2-hydroxyethoxy)ethoxy]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-[2-(2-hydroxyethoxy)ethoxy]propyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
• PubChem CID: 135781056
• Molecular Formula: C27H36BrNO9
• Molecular Weight: 598.49 g/mol
• Exact Mass: 597.16
• IUPAC Name: (4R)-3-[(2S)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[2-(2-hydroxyethoxy)ethoxy]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)(CCCOCCOCCO)C(Br)=CC1=O
• InChI: InChI=1S/C27H36BrNO9/c1-18(2)21-17-37-26(33)29(21)25(32)20(15-19-7-4-3-5-8-19)24-22(31)16-23(28)27(34,38-24)9-6-11-35-13-14-36-12-10-30/h3-5,7-8,16,18,20-21,24,30,34H,6,9-15,17H2,1-2H3/t20-,21-,24+,27-/m0/s1
• InChIKey: SUJWPZOMRALWSK-HPRJYZFSSA-N
• XLogP: 2.59
• TPSA: 131.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.49
LogP ≤ 5	2.59
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-[2-(2-hydroxyethoxy)ethoxy]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-[2-(2-hydroxyethoxy)ethoxy]propyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 135781056) is (4R)-3-[(2S)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[2-(2-hydroxyethoxy)ethoxy]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-[2-(2-hydroxyethoxy)ethoxy]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-[2-(2-hydroxyethoxy)ethoxy]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)(CCCOCCOCCO)C(Br)=CC1=O.

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

The InChIKey is SUJWPZOMRALWSK-HPRJYZFSSA-N. The full InChI is InChI=1S/C27H36BrNO9/c1-18(2)21-17-37-26(33)29(21)25(32)20(15-19-7-4-3-5-8-19)24-22(31)16-23(28)27(34,38-24)9-6-11-35-13-14-36-12-10-30/h3-5,7-8,16,18,20-21,24,30,34H,6,9-15,17H2,1-2H3/t20-,21-,24+,27-/m0/s1.

What are the key properties of (4R)-3-[(2S)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[2-(2-hydroxyethoxy)ethoxy]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-[2-(2-hydroxyethoxy)ethoxy]propyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 598.49 g/mol, XLogP of 2.59, 14 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-[2-(2-hydroxyethoxy)ethoxy]propyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 135781056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).