oxiran-2-ylmethyl 3-[3-(methoxymethyl)-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate

C17H23N3O10 — CID 158118391

IUPACoxiran-2-ylmethyl 3-[3-(methoxymethyl)-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
SMILESCOCn1c(=O)n(CCC(=O)OCC2CO2)c(=O)n(CCC(=O)OCC2CO2)c1=O
InChIInChI=1S/C17H23N3O10/c1-26-10-20-16(24)18(4-2-13(21)29-8-11-6-27-11)15(23)19(17(20)25)5-3-14(22)30-9-12-7-28-12/h11-12H,2-10H2,1H3
InChIKeyMMJWAAITJQNTPL-UHFFFAOYSA-N
MW429.38 g/mol
LogP-2.56
Rot. Bonds12

About oxiran-2-ylmethyl 3-[3-(methoxymethyl)-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate

oxiran-2-ylmethyl 3-[3-(methoxymethyl)-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (PubChem CID 158118391) has the molecular formula C17H23N3O10 and a molecular weight of 429.38 g/mol. Its IUPAC name is oxiran-2-ylmethyl 3-[3-(methoxymethyl)-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 3-[3-(methoxymethyl)-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
PubChem CID158118391
Molecular FormulaC17H23N3O10
Molecular Weight429.38 g/mol
Exact Mass429.14
IUPAC Nameoxiran-2-ylmethyl 3-[3-(methoxymethyl)-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
SMILESCOCn1c(=O)n(CCC(=O)OCC2CO2)c(=O)n(CCC(=O)OCC2CO2)c1=O
InChIInChI=1S/C17H23N3O10/c1-26-10-20-16(24)18(4-2-13(21)29-8-11-6-27-11)15(23)19(17(20)25)5-3-14(22)30-9-12-7-28-12/h11-12H,2-10H2,1H3
InChIKeyMMJWAAITJQNTPL-UHFFFAOYSA-N
XLogP-2.56
TPSA152.89 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.38
LogP ≤ 5-2.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 3-[3-(methoxymethyl)-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The IUPAC name of oxiran-2-ylmethyl 3-[3-(methoxymethyl)-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (CID 158118391) is oxiran-2-ylmethyl 3-[3-(methoxymethyl)-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.
What is the SMILES notation for oxiran-2-ylmethyl 3-[3-(methoxymethyl)-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The canonical SMILES for oxiran-2-ylmethyl 3-[3-(methoxymethyl)-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is COCn1c(=O)n(CCC(=O)OCC2CO2)c(=O)n(CCC(=O)OCC2CO2)c1=O.
What is the InChIKey of oxiran-2-ylmethyl 3-[3-(methoxymethyl)-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The InChIKey is MMJWAAITJQNTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O10/c1-26-10-20-16(24)18(4-2-13(21)29-8-11-6-27-11)15(23)19(17(20)25)5-3-14(22)30-9-12-7-28-12/h11-12H,2-10H2,1H3.
What are the key properties of oxiran-2-ylmethyl 3-[3-(methoxymethyl)-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
oxiran-2-ylmethyl 3-[3-(methoxymethyl)-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate has a molecular weight of 429.38 g/mol, XLogP of -2.56, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 3-[3-(methoxymethyl)-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is sourced from PubChem (CID 158118391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).