4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one

C34H42BrNO7 — CID 3597107

About 4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one

4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one (PubChem CID 3597107) has the molecular formula C34H42BrNO7 and a molecular weight of 656.61 g/mol. Its IUPAC name is 4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one
• PubChem CID: 3597107
• Molecular Formula: C34H42BrNO7
• Molecular Weight: 656.61 g/mol
• Exact Mass: 655.21
• IUPAC Name: 4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one
• SMILES: O=C1C=C(Br)C(O)(CCCCCCCCCCO)OC1C(Cc1ccccc1)C(=O)N1C(=O)OCC1Cc1ccccc1
• InChI: InChI=1S/C34H42BrNO7/c35-30-23-29(38)31(43-34(30,41)19-13-5-3-1-2-4-6-14-20-37)28(22-26-17-11-8-12-18-26)32(39)36-27(24-42-33(36)40)21-25-15-9-7-10-16-25/h7-12,15-18,23,27-28,31,37,41H,1-6,13-14,19-22,24H2
• InChIKey: FVMXEPUETCMQKE-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.61
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one?

The IUPAC name of 4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one (CID 3597107) is 4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one?

The canonical SMILES for 4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one is O=C1C=C(Br)C(O)(CCCCCCCCCCO)OC1C(Cc1ccccc1)C(=O)N1C(=O)OCC1Cc1ccccc1.

What is the InChIKey of 4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one?

The InChIKey is FVMXEPUETCMQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42BrNO7/c35-30-23-29(38)31(43-34(30,41)19-13-5-3-1-2-4-6-14-20-37)28(22-26-17-11-8-12-18-26)32(39)36-27(24-42-33(36)40)21-25-15-9-7-10-16-25/h7-12,15-18,23,27-28,31,37,41H,1-6,13-14,19-22,24H2.

What are the key properties of 4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one?

4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one has a molecular weight of 656.61 g/mol, XLogP of 5.87, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 3597107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).