[2-[[2-[4-(4-formylphenoxy)butanoyloxymethyl]-3-[4-[4-(1-hydroxy-3-oxobutyl)phenoxy]butanoyloxy]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate

C50H62O17 — CID 15498180

About [2-[[2-[4-(4-formylphenoxy)butanoyloxymethyl]-3-[4-[4-(1-hydroxy-3-oxobutyl)phenoxy]butanoyloxy]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate

[2-[[2-[4-(4-formylphenoxy)butanoyloxymethyl]-3-[4-[4-(1-hydroxy-3-oxobutyl)phenoxy]butanoyloxy]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate (PubChem CID 15498180) has the molecular formula C50H62O17 and a molecular weight of 935.03 g/mol. Its IUPAC name is [2-[[2-[4-(4-formylphenoxy)butanoyloxymethyl]-3-[4-[4-(1-hydroxy-3-oxobutyl)phenoxy]butanoyloxy]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate.

Molecular Properties

• Compound Name: [2-[[2-[4-(4-formylphenoxy)butanoyloxymethyl]-3-[4-[4-(1-hydroxy-3-oxobutyl)phenoxy]butanoyloxy]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
• PubChem CID: 15498180
• Molecular Formula: C50H62O17
• Molecular Weight: 935.03 g/mol
• Exact Mass: 934.40
• IUPAC Name: [2-[[2-[4-(4-formylphenoxy)butanoyloxymethyl]-3-[4-[4-(1-hydroxy-3-oxobutyl)phenoxy]butanoyloxy]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
• SMILES: CC(=O)CC(O)c1ccc(OCCCC(=O)OCC(C)(COC(=O)CCCOc2ccc(C=O)cc2)C(=O)OCC(C)(COC(=O)C2(C)COC(C)(C)OC2)C(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C50H62O17/c1-35(52)26-41(53)38-18-22-40(23-19-38)60-25-11-15-43(55)63-30-48(4,29-62-42(54)14-10-24-59-39-20-16-36(27-51)17-21-39)45(57)64-31-49(5,44(56)61-28-37-12-8-7-9-13-37)32-65-46(58)50(6)33-66-47(2,3)67-34-50/h7-9,12-13,16-23,27,41,53H,10-11,14-15,24-26,28-34H2,1-6H3
• InChIKey: DZELUMBXBSAIPC-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 222.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.03
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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 [2-[[2-[4-(4-formylphenoxy)butanoyloxymethyl]-3-[4-[4-(1-hydroxy-3-oxobutyl)phenoxy]butanoyloxy]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?

The IUPAC name of [2-[[2-[4-(4-formylphenoxy)butanoyloxymethyl]-3-[4-[4-(1-hydroxy-3-oxobutyl)phenoxy]butanoyloxy]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate (CID 15498180) is [2-[[2-[4-(4-formylphenoxy)butanoyloxymethyl]-3-[4-[4-(1-hydroxy-3-oxobutyl)phenoxy]butanoyloxy]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate.

What is the SMILES notation for [2-[[2-[4-(4-formylphenoxy)butanoyloxymethyl]-3-[4-[4-(1-hydroxy-3-oxobutyl)phenoxy]butanoyloxy]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?

The canonical SMILES for [2-[[2-[4-(4-formylphenoxy)butanoyloxymethyl]-3-[4-[4-(1-hydroxy-3-oxobutyl)phenoxy]butanoyloxy]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate is CC(=O)CC(O)c1ccc(OCCCC(=O)OCC(C)(COC(=O)CCCOc2ccc(C=O)cc2)C(=O)OCC(C)(COC(=O)C2(C)COC(C)(C)OC2)C(=O)OCc2ccccc2)cc1.

What is the InChIKey of [2-[[2-[4-(4-formylphenoxy)butanoyloxymethyl]-3-[4-[4-(1-hydroxy-3-oxobutyl)phenoxy]butanoyloxy]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?

The InChIKey is DZELUMBXBSAIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62O17/c1-35(52)26-41(53)38-18-22-40(23-19-38)60-25-11-15-43(55)63-30-48(4,29-62-42(54)14-10-24-59-39-20-16-36(27-51)17-21-39)45(57)64-31-49(5,44(56)61-28-37-12-8-7-9-13-37)32-65-46(58)50(6)33-66-47(2,3)67-34-50/h7-9,12-13,16-23,27,41,53H,10-11,14-15,24-26,28-34H2,1-6H3.

What are the key properties of [2-[[2-[4-(4-formylphenoxy)butanoyloxymethyl]-3-[4-[4-(1-hydroxy-3-oxobutyl)phenoxy]butanoyloxy]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?

[2-[[2-[4-(4-formylphenoxy)butanoyloxymethyl]-3-[4-[4-(1-hydroxy-3-oxobutyl)phenoxy]butanoyloxy]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate has a molecular weight of 935.03 g/mol, XLogP of 6.25, 27 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[4-(4-formylphenoxy)butanoyloxymethyl]-3-[4-[4-(1-hydroxy-3-oxobutyl)phenoxy]butanoyloxy]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 15498180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).