[2-(2-methoxyethoxymethyl)-2-(oxiran-2-ylmethoxymethyl)butyl] 3-[3,5-bis[3-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate

C48H77N3O21 — CID 138712368

IUPAC[2-(2-methoxyethoxymethyl)-2-(oxiran-2-ylmethoxymethyl)butyl] 3-[3,5-bis[3-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
SMILESCCC(COCCOC)(COCC1CO1)COC(=O)CCn1c(=O)n(CCC(=O)OCC(CC)(COCC2CO2)COCC2CO2)c(=O)n(CCC(=O)OCC(CC)(COCC2CO2)COCC2CO2)c1=O
InChIInChI=1S/C48H77N3O21/c1-5-46(26-59-15-14-58-4,27-60-16-35-21-65-35)32-70-40(52)8-11-49-43(55)50(12-9-41(53)71-33-47(6-2,28-61-17-36-22-66-36)29-62-18-37-23-67-37)45(57)51(44(49)56)13-10-42(54)72-34-48(7-3,30-63-19-38-24-68-38)31-64-20-39-25-69-39/h35-39H,5-34H2,1-4H3
InChIKeyFFMVYTGBLROWIA-UHFFFAOYSA-N
MW1032.14 g/mol
LogP-0.10
Rot. Bonds43

About [2-(2-methoxyethoxymethyl)-2-(oxiran-2-ylmethoxymethyl)butyl] 3-[3,5-bis[3-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate

[2-(2-methoxyethoxymethyl)-2-(oxiran-2-ylmethoxymethyl)butyl] 3-[3,5-bis[3-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (PubChem CID 138712368) has the molecular formula C48H77N3O21 and a molecular weight of 1032.14 g/mol. Its IUPAC name is [2-(2-methoxyethoxymethyl)-2-(oxiran-2-ylmethoxymethyl)butyl] 3-[3,5-bis[3-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.

Molecular Properties

Compound Name[2-(2-methoxyethoxymethyl)-2-(oxiran-2-ylmethoxymethyl)butyl] 3-[3,5-bis[3-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
PubChem CID138712368
Molecular FormulaC48H77N3O21
Molecular Weight1032.14 g/mol
Exact Mass1031.50
IUPAC Name[2-(2-methoxyethoxymethyl)-2-(oxiran-2-ylmethoxymethyl)butyl] 3-[3,5-bis[3-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
SMILESCCC(COCCOC)(COCC1CO1)COC(=O)CCn1c(=O)n(CCC(=O)OCC(CC)(COCC2CO2)COCC2CO2)c(=O)n(CCC(=O)OCC(CC)(COCC2CO2)COCC2CO2)c1=O
InChIInChI=1S/C48H77N3O21/c1-5-46(26-59-15-14-58-4,27-60-16-35-21-65-35)32-70-40(52)8-11-49-43(55)50(12-9-41(53)71-33-47(6-2,28-61-17-36-22-66-36)29-62-18-37-23-67-37)45(57)51(44(49)56)13-10-42(54)72-34-48(7-3,30-63-19-38-24-68-38)31-64-20-39-25-69-39/h35-39H,5-34H2,1-4H3
InChIKeyFFMVYTGBLROWIA-UHFFFAOYSA-N
XLogP-0.10
TPSA272.16 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds43
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.14
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethoxymethyl)-2-(oxiran-2-ylmethoxymethyl)butyl] 3-[3,5-bis[3-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The IUPAC name of [2-(2-methoxyethoxymethyl)-2-(oxiran-2-ylmethoxymethyl)butyl] 3-[3,5-bis[3-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (CID 138712368) is [2-(2-methoxyethoxymethyl)-2-(oxiran-2-ylmethoxymethyl)butyl] 3-[3,5-bis[3-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.
What is the SMILES notation for [2-(2-methoxyethoxymethyl)-2-(oxiran-2-ylmethoxymethyl)butyl] 3-[3,5-bis[3-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The canonical SMILES for [2-(2-methoxyethoxymethyl)-2-(oxiran-2-ylmethoxymethyl)butyl] 3-[3,5-bis[3-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is CCC(COCCOC)(COCC1CO1)COC(=O)CCn1c(=O)n(CCC(=O)OCC(CC)(COCC2CO2)COCC2CO2)c(=O)n(CCC(=O)OCC(CC)(COCC2CO2)COCC2CO2)c1=O.
What is the InChIKey of [2-(2-methoxyethoxymethyl)-2-(oxiran-2-ylmethoxymethyl)butyl] 3-[3,5-bis[3-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The InChIKey is FFMVYTGBLROWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H77N3O21/c1-5-46(26-59-15-14-58-4,27-60-16-35-21-65-35)32-70-40(52)8-11-49-43(55)50(12-9-41(53)71-33-47(6-2,28-61-17-36-22-66-36)29-62-18-37-23-67-37)45(57)51(44(49)56)13-10-42(54)72-34-48(7-3,30-63-19-38-24-68-38)31-64-20-39-25-69-39/h35-39H,5-34H2,1-4H3.
What are the key properties of [2-(2-methoxyethoxymethyl)-2-(oxiran-2-ylmethoxymethyl)butyl] 3-[3,5-bis[3-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
[2-(2-methoxyethoxymethyl)-2-(oxiran-2-ylmethoxymethyl)butyl] 3-[3,5-bis[3-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate has a molecular weight of 1032.14 g/mol, XLogP of -0.10, 43 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethoxymethyl)-2-(oxiran-2-ylmethoxymethyl)butyl] 3-[3,5-bis[3-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is sourced from PubChem (CID 138712368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).