benzyl 2-[[3-ethoxy-2-methyl-3-oxo-2-[2-(3-oxopropoxy)ethoxycarbonyloxymethyl]propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate

C26H36O13 — CID 58312474

About benzyl 2-[[3-ethoxy-2-methyl-3-oxo-2-[2-(3-oxopropoxy)ethoxycarbonyloxymethyl]propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate

benzyl 2-[[3-ethoxy-2-methyl-3-oxo-2-[2-(3-oxopropoxy)ethoxycarbonyloxymethyl]propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate (PubChem CID 58312474) has the molecular formula C26H36O13 and a molecular weight of 556.56 g/mol. Its IUPAC name is benzyl 2-[[3-ethoxy-2-methyl-3-oxo-2-[2-(3-oxopropoxy)ethoxycarbonyloxymethyl]propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate.

Molecular Properties

• Compound Name: benzyl 2-[[3-ethoxy-2-methyl-3-oxo-2-[2-(3-oxopropoxy)ethoxycarbonyloxymethyl]propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate
• PubChem CID: 58312474
• Molecular Formula: C26H36O13
• Molecular Weight: 556.56 g/mol
• Exact Mass: 556.22
• IUPAC Name: benzyl 2-[[3-ethoxy-2-methyl-3-oxo-2-[2-(3-oxopropoxy)ethoxycarbonyloxymethyl]propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate
• SMILES: CCOC(=O)C(C)(COC(=O)OCCOCCC=O)COC(=O)OCC(C)(CO)C(=O)OCc1ccccc1
• InChI: InChI=1S/C26H36O13/c1-4-34-22(30)26(3,18-38-23(31)35-14-13-33-12-8-11-27)19-39-24(32)37-17-25(2,16-28)21(29)36-15-20-9-6-5-7-10-20/h5-7,9-11,28H,4,8,12-19H2,1-3H3
• InChIKey: ZGXFUZNOUCJOCH-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 170.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[3-ethoxy-2-methyl-3-oxo-2-[2-(3-oxopropoxy)ethoxycarbonyloxymethyl]propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate?

The IUPAC name of benzyl 2-[[3-ethoxy-2-methyl-3-oxo-2-[2-(3-oxopropoxy)ethoxycarbonyloxymethyl]propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate (CID 58312474) is benzyl 2-[[3-ethoxy-2-methyl-3-oxo-2-[2-(3-oxopropoxy)ethoxycarbonyloxymethyl]propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate.

What is the SMILES notation for benzyl 2-[[3-ethoxy-2-methyl-3-oxo-2-[2-(3-oxopropoxy)ethoxycarbonyloxymethyl]propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate?

The canonical SMILES for benzyl 2-[[3-ethoxy-2-methyl-3-oxo-2-[2-(3-oxopropoxy)ethoxycarbonyloxymethyl]propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate is CCOC(=O)C(C)(COC(=O)OCCOCCC=O)COC(=O)OCC(C)(CO)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 2-[[3-ethoxy-2-methyl-3-oxo-2-[2-(3-oxopropoxy)ethoxycarbonyloxymethyl]propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate?

The InChIKey is ZGXFUZNOUCJOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O13/c1-4-34-22(30)26(3,18-38-23(31)35-14-13-33-12-8-11-27)19-39-24(32)37-17-25(2,16-28)21(29)36-15-20-9-6-5-7-10-20/h5-7,9-11,28H,4,8,12-19H2,1-3H3.

What are the key properties of benzyl 2-[[3-ethoxy-2-methyl-3-oxo-2-[2-(3-oxopropoxy)ethoxycarbonyloxymethyl]propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate?

benzyl 2-[[3-ethoxy-2-methyl-3-oxo-2-[2-(3-oxopropoxy)ethoxycarbonyloxymethyl]propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate has a molecular weight of 556.56 g/mol, XLogP of 2.21, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[3-ethoxy-2-methyl-3-oxo-2-[2-(3-oxopropoxy)ethoxycarbonyloxymethyl]propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 58312474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).