[2-methyl-3-[2-methyl-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-enoxypropoxy]-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate

C50H78O22 — CID 75534897

About [2-methyl-3-[2-methyl-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-enoxypropoxy]-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate

[2-methyl-3-[2-methyl-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-enoxypropoxy]-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate (PubChem CID 75534897) has the molecular formula C50H78O22 and a molecular weight of 1031.15 g/mol. Its IUPAC name is [2-methyl-3-[2-methyl-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-enoxypropoxy]-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate.

Molecular Properties

• Compound Name: [2-methyl-3-[2-methyl-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-enoxypropoxy]-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
• PubChem CID: 75534897
• Molecular Formula: C50H78O22
• Molecular Weight: 1031.15 g/mol
• Exact Mass: 1030.50
• IUPAC Name: [2-methyl-3-[2-methyl-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-enoxypropoxy]-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
• SMILES: C=CCOC(=O)C(C)(COC(=O)C(C)(COC(=O)C1(C)COC(C)(C)OC1)COC(=O)C1(C)COC(C)(C)OC1)COC(=O)C(C)(COC(=O)C1(C)COC(C)(C)OC1)COC(=O)C1(C)COC(C)(C)OC1
• InChI: InChI=1S/C50H78O22/c1-17-18-58-33(51)44(10,19-59-34(52)45(11,21-61-36(54)47(13)25-65-40(2,3)66-26-47)22-62-37(55)48(14)27-67-41(4,5)68-28-48)20-60-35(53)46(12,23-63-38(56)49(15)29-69-42(6,7)70-30-49)24-64-39(57)50(16)31-71-43(8,9)72-32-50/h17H,1,18-32H2,2-16H3
• InChIKey: UUSATPGWJDVKPZ-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 257.94 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.15
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[2-methyl-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-enoxypropoxy]-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?

The IUPAC name of [2-methyl-3-[2-methyl-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-enoxypropoxy]-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate (CID 75534897) is [2-methyl-3-[2-methyl-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-enoxypropoxy]-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate.

What is the SMILES notation for [2-methyl-3-[2-methyl-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-enoxypropoxy]-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?

The canonical SMILES for [2-methyl-3-[2-methyl-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-enoxypropoxy]-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate is C=CCOC(=O)C(C)(COC(=O)C(C)(COC(=O)C1(C)COC(C)(C)OC1)COC(=O)C1(C)COC(C)(C)OC1)COC(=O)C(C)(COC(=O)C1(C)COC(C)(C)OC1)COC(=O)C1(C)COC(C)(C)OC1.

What is the InChIKey of [2-methyl-3-[2-methyl-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-enoxypropoxy]-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?

The InChIKey is UUSATPGWJDVKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H78O22/c1-17-18-58-33(51)44(10,19-59-34(52)45(11,21-61-36(54)47(13)25-65-40(2,3)66-26-47)22-62-37(55)48(14)27-67-41(4,5)68-28-48)20-60-35(53)46(12,23-63-38(56)49(15)29-69-42(6,7)70-30-49)24-64-39(57)50(16)31-71-43(8,9)72-32-50/h17H,1,18-32H2,2-16H3.

What are the key properties of [2-methyl-3-[2-methyl-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-enoxypropoxy]-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?

[2-methyl-3-[2-methyl-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-enoxypropoxy]-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate has a molecular weight of 1031.15 g/mol, XLogP of 4.15, 21 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-3-[2-methyl-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-enoxypropoxy]-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 75534897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).