[1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate

C49H61NO14 — CID 4158233

About [1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate

[1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate (PubChem CID 4158233) has the molecular formula C49H61NO14 and a molecular weight of 888.02 g/mol. Its IUPAC name is [1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate.

Molecular Properties

• Compound Name: [1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate
• PubChem CID: 4158233
• Molecular Formula: C49H61NO14
• Molecular Weight: 888.02 g/mol
• Exact Mass: 887.41
• IUPAC Name: [1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate
• SMILES: COC1OC(CO)C(OCc2ccccc2)C(OCc2ccccc2)C1OCCCC(=O)C(=CC(=O)C(OC(C)=O)C(OC)C(=O)N1C(=O)OC(C)(C)C1C(C)C)c1cccc(C)c1
• InChI: InChI=1S/C49H61NO14/c1-30(2)45-49(5,6)64-48(56)50(45)46(55)43(57-7)40(62-32(4)52)38(54)26-36(35-22-15-17-31(3)25-35)37(53)23-16-24-59-44-42(61-29-34-20-13-10-14-21-34)41(39(27-51)63-47(44)58-8)60-28-33-18-11-9-12-19-33/h9-15,17-22,25-26,30,39-45,47,51H,16,23-24,27-29H2,1-8H3
• InChIKey: AULKXHGIYYTEME-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 182.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.02
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 [1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate?

The IUPAC name of [1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate (CID 4158233) is [1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate.

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

The canonical SMILES for [1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate is COC1OC(CO)C(OCc2ccccc2)C(OCc2ccccc2)C1OCCCC(=O)C(=CC(=O)C(OC(C)=O)C(OC)C(=O)N1C(=O)OC(C)(C)C1C(C)C)c1cccc(C)c1.

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

The InChIKey is AULKXHGIYYTEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H61NO14/c1-30(2)45-49(5,6)64-48(56)50(45)46(55)43(57-7)40(62-32(4)52)38(54)26-36(35-22-15-17-31(3)25-35)37(53)23-16-24-59-44-42(61-29-34-20-13-10-14-21-34)41(39(27-51)63-47(44)58-8)60-28-33-18-11-9-12-19-33/h9-15,17-22,25-26,30,39-45,47,51H,16,23-24,27-29H2,1-8H3.

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

[1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate has a molecular weight of 888.02 g/mol, XLogP of 5.95, 22 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-10-[6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate is sourced from PubChem (CID 4158233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).