[10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)dec-5-en-3-yl] acetate

C50H55NO13 — CID 5175886

About [10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)dec-5-en-3-yl] acetate

[10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)dec-5-en-3-yl] acetate (PubChem CID 5175886) has the molecular formula C50H55NO13 and a molecular weight of 877.98 g/mol. Its IUPAC name is [10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)dec-5-en-3-yl] acetate.

Molecular Properties

• Compound Name: [10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)dec-5-en-3-yl] acetate
• PubChem CID: 5175886
• Molecular Formula: C50H55NO13
• Molecular Weight: 877.98 g/mol
• Exact Mass: 877.37
• IUPAC Name: [10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)dec-5-en-3-yl] acetate
• SMILES: COC1OC(CO)C(OCc2ccccc2)C(OCc2ccccc2)C1OCCCC(=O)C(=CC(=O)C(OC(C)=O)C(C)C(=O)N1C(=O)OCC1c1ccccc1)c1cccc(C)c1
• InChI: InChI=1S/C50H55NO13/c1-32-16-14-23-38(26-32)39(27-42(55)44(63-34(3)53)33(2)48(56)51-40(31-62-50(51)57)37-21-12-7-13-22-37)41(54)24-15-25-59-47-46(61-30-36-19-10-6-11-20-36)45(43(28-52)64-49(47)58-4)60-29-35-17-8-5-9-18-35/h5-14,16-23,26-27,33,40,43-47,49,52H,15,24-25,28-31H2,1-4H3
• InChIKey: RFJPUOPGCLRYNN-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 173.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.98
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)dec-5-en-3-yl] acetate?

The IUPAC name of [10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)dec-5-en-3-yl] acetate (CID 5175886) is [10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)dec-5-en-3-yl] acetate.

What is the SMILES notation for [10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)dec-5-en-3-yl] acetate?

The canonical SMILES for [10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)dec-5-en-3-yl] acetate is COC1OC(CO)C(OCc2ccccc2)C(OCc2ccccc2)C1OCCCC(=O)C(=CC(=O)C(OC(C)=O)C(C)C(=O)N1C(=O)OCC1c1ccccc1)c1cccc(C)c1.

What is the InChIKey of [10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)dec-5-en-3-yl] acetate?

The InChIKey is RFJPUOPGCLRYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55NO13/c1-32-16-14-23-38(26-32)39(27-42(55)44(63-34(3)53)33(2)48(56)51-40(31-62-50(51)57)37-21-12-7-13-22-37)41(54)24-15-25-59-47-46(61-30-36-19-10-6-11-20-36)45(43(28-52)64-49(47)58-4)60-29-35-17-8-5-9-18-35/h5-14,16-23,26-27,33,40,43-47,49,52H,15,24-25,28-31H2,1-4H3.

What are the key properties of [10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)dec-5-en-3-yl] acetate?

[10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)dec-5-en-3-yl] acetate has a molecular weight of 877.98 g/mol, XLogP of 6.50, 21 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methyl-6-(3-methylphenyl)-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)dec-5-en-3-yl] acetate is sourced from PubChem (CID 5175886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).