[3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-[4-bromo-5-[3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]furan-2-yl]-2-methyl-3-oxopropyl] acetate

C44H50BrNO12 — CID 3530900

About [3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-[4-bromo-5-[3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]furan-2-yl]-2-methyl-3-oxopropyl] acetate

[3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-[4-bromo-5-[3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]furan-2-yl]-2-methyl-3-oxopropyl] acetate (PubChem CID 3530900) has the molecular formula C44H50BrNO12 and a molecular weight of 864.78 g/mol. Its IUPAC name is [3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-[4-bromo-5-[3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]furan-2-yl]-2-methyl-3-oxopropyl] acetate.

Molecular Properties

• Compound Name: [3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-[4-bromo-5-[3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]furan-2-yl]-2-methyl-3-oxopropyl] acetate
• PubChem CID: 3530900
• Molecular Formula: C44H50BrNO12
• Molecular Weight: 864.78 g/mol
• Exact Mass: 863.25
• IUPAC Name: [3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-[4-bromo-5-[3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]furan-2-yl]-2-methyl-3-oxopropyl] acetate
• SMILES: COC1OC(CO)C(OCc2ccccc2)C(OCc2ccccc2)C1OCCCc1oc(C(OC(C)=O)C(C)C(=O)N2C(=O)OCC2Cc2ccccc2)cc1Br
• InChI: InChI=1S/C44H50BrNO12/c1-28(42(49)46-33(27-55-44(46)50)22-30-14-7-4-8-15-30)38(56-29(2)48)36-23-34(45)35(57-36)20-13-21-52-41-40(54-26-32-18-11-6-12-19-32)39(37(24-47)58-43(41)51-3)53-25-31-16-9-5-10-17-31/h4-12,14-19,23,28,33,37-41,43,47H,13,20-22,24-27H2,1-3H3
• InChIKey: GKOOURYUCCQRPG-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 152.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.78
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-[4-bromo-5-[3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]furan-2-yl]-2-methyl-3-oxopropyl] acetate?

The IUPAC name of [3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-[4-bromo-5-[3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]furan-2-yl]-2-methyl-3-oxopropyl] acetate (CID 3530900) is [3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-[4-bromo-5-[3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]furan-2-yl]-2-methyl-3-oxopropyl] acetate.

What is the SMILES notation for [3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-[4-bromo-5-[3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]furan-2-yl]-2-methyl-3-oxopropyl] acetate?

The canonical SMILES for [3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-[4-bromo-5-[3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]furan-2-yl]-2-methyl-3-oxopropyl] acetate is COC1OC(CO)C(OCc2ccccc2)C(OCc2ccccc2)C1OCCCc1oc(C(OC(C)=O)C(C)C(=O)N2C(=O)OCC2Cc2ccccc2)cc1Br.

What is the InChIKey of [3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-[4-bromo-5-[3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]furan-2-yl]-2-methyl-3-oxopropyl] acetate?

The InChIKey is GKOOURYUCCQRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50BrNO12/c1-28(42(49)46-33(27-55-44(46)50)22-30-14-7-4-8-15-30)38(56-29(2)48)36-23-34(45)35(57-36)20-13-21-52-41-40(54-26-32-18-11-6-12-19-32)39(37(24-47)58-43(41)51-3)53-25-31-16-9-5-10-17-31/h4-12,14-19,23,28,33,37-41,43,47H,13,20-22,24-27H2,1-3H3.

What are the key properties of [3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-[4-bromo-5-[3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]furan-2-yl]-2-methyl-3-oxopropyl] acetate?

[3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-[4-bromo-5-[3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]furan-2-yl]-2-methyl-3-oxopropyl] acetate has a molecular weight of 864.78 g/mol, XLogP of 6.72, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-[4-bromo-5-[3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]furan-2-yl]-2-methyl-3-oxopropyl] acetate is sourced from PubChem (CID 3530900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).