4-benzyl-3-[2-[6-[3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]propanoyl]-1,3-oxazolidin-2-one

C42H47NO11 — CID 3529857

About 4-benzyl-3-[2-[6-[3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]propanoyl]-1,3-oxazolidin-2-one

4-benzyl-3-[2-[6-[3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]propanoyl]-1,3-oxazolidin-2-one (PubChem CID 3529857) has the molecular formula C42H47NO11 and a molecular weight of 741.83 g/mol. Its IUPAC name is 4-benzyl-3-[2-[6-[3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]propanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 4-benzyl-3-[2-[6-[3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]propanoyl]-1,3-oxazolidin-2-one
• PubChem CID: 3529857
• Molecular Formula: C42H47NO11
• Molecular Weight: 741.83 g/mol
• Exact Mass: 741.31
• IUPAC Name: 4-benzyl-3-[2-[6-[3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]propanoyl]-1,3-oxazolidin-2-one
• SMILES: COC1OC(CO)C(OCc2ccccc2)C(OCc2ccccc2)C1OCCC=C1C=CC(=O)C(C(C)C(=O)N2C(=O)OCC2Cc2ccccc2)O1
• InChI: InChI=1S/C42H47NO11/c1-28(40(46)43-32(27-52-42(43)47)23-29-13-6-3-7-14-29)36-34(45)21-20-33(53-36)19-12-22-49-39-38(51-26-31-17-10-5-11-18-31)37(35(24-44)54-41(39)48-2)50-25-30-15-8-4-9-16-30/h3-11,13-21,28,32,35-39,41,44H,12,22-27H2,1-2H3
• InChIKey: BSMPFVCBELFKLT-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 139.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.83
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[6-[3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]propanoyl]-1,3-oxazolidin-2-one?

The IUPAC name of 4-benzyl-3-[2-[6-[3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]propanoyl]-1,3-oxazolidin-2-one (CID 3529857) is 4-benzyl-3-[2-[6-[3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]propanoyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 4-benzyl-3-[2-[6-[3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]propanoyl]-1,3-oxazolidin-2-one?

The canonical SMILES for 4-benzyl-3-[2-[6-[3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]propanoyl]-1,3-oxazolidin-2-one is COC1OC(CO)C(OCc2ccccc2)C(OCc2ccccc2)C1OCCC=C1C=CC(=O)C(C(C)C(=O)N2C(=O)OCC2Cc2ccccc2)O1.

What is the InChIKey of 4-benzyl-3-[2-[6-[3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]propanoyl]-1,3-oxazolidin-2-one?

The InChIKey is BSMPFVCBELFKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47NO11/c1-28(40(46)43-32(27-52-42(43)47)23-29-13-6-3-7-14-29)36-34(45)21-20-33(53-36)19-12-22-49-39-38(51-26-31-17-10-5-11-18-31)37(35(24-44)54-41(39)48-2)50-25-30-15-8-4-9-16-30/h3-11,13-21,28,32,35-39,41,44H,12,22-27H2,1-2H3.

What are the key properties of 4-benzyl-3-[2-[6-[3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]propanoyl]-1,3-oxazolidin-2-one?

4-benzyl-3-[2-[6-[3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]propanoyl]-1,3-oxazolidin-2-one has a molecular weight of 741.83 g/mol, XLogP of 4.93, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-3-[2-[6-[3-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropylidene]-3-oxopyran-2-yl]propanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 3529857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).