methyl 2-[3-[2-(2-hydroxy-3-methoxypropoxy)-2-oxoethyl]-5-[2-(2-hydroxypropoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate

C17H25N3O12 — CID 153485196

IUPACmethyl 2-[3-[2-(2-hydroxy-3-methoxypropoxy)-2-oxoethyl]-5-[2-(2-hydroxypropoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
SMILESCOCC(O)COC(=O)Cn1c(=O)n(CC(=O)OC)c(=O)n(CC(=O)OCC(C)O)c1=O
InChIInChI=1S/C17H25N3O12/c1-10(21)7-31-13(24)5-19-15(26)18(4-12(23)30-3)16(27)20(17(19)28)6-14(25)32-9-11(22)8-29-2/h10-11,21-22H,4-9H2,1-3H3
InChIKeyNJUZGWXSNOGCIR-UHFFFAOYSA-N
MW463.40 g/mol
LogP-4.18
Rot. Bonds12

About methyl 2-[3-[2-(2-hydroxy-3-methoxypropoxy)-2-oxoethyl]-5-[2-(2-hydroxypropoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate

methyl 2-[3-[2-(2-hydroxy-3-methoxypropoxy)-2-oxoethyl]-5-[2-(2-hydroxypropoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate (PubChem CID 153485196) has the molecular formula C17H25N3O12 and a molecular weight of 463.40 g/mol. Its IUPAC name is methyl 2-[3-[2-(2-hydroxy-3-methoxypropoxy)-2-oxoethyl]-5-[2-(2-hydroxypropoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-(2-hydroxy-3-methoxypropoxy)-2-oxoethyl]-5-[2-(2-hydroxypropoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
PubChem CID153485196
Molecular FormulaC17H25N3O12
Molecular Weight463.40 g/mol
Exact Mass463.14
IUPAC Namemethyl 2-[3-[2-(2-hydroxy-3-methoxypropoxy)-2-oxoethyl]-5-[2-(2-hydroxypropoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
SMILESCOCC(O)COC(=O)Cn1c(=O)n(CC(=O)OC)c(=O)n(CC(=O)OCC(C)O)c1=O
InChIInChI=1S/C17H25N3O12/c1-10(21)7-31-13(24)5-19-15(26)18(4-12(23)30-3)16(27)20(17(19)28)6-14(25)32-9-11(22)8-29-2/h10-11,21-22H,4-9H2,1-3H3
InChIKeyNJUZGWXSNOGCIR-UHFFFAOYSA-N
XLogP-4.18
TPSA194.59 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.40
LogP ≤ 5-4.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[2-(2-hydroxy-3-methoxypropoxy)-2-oxoethyl]-5-[2-(2-hydroxypropoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-(2-hydroxy-3-methoxypropoxy)-2-oxoethyl]-5-[2-(2-hydroxypropoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate?
The IUPAC name of methyl 2-[3-[2-(2-hydroxy-3-methoxypropoxy)-2-oxoethyl]-5-[2-(2-hydroxypropoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate (CID 153485196) is methyl 2-[3-[2-(2-hydroxy-3-methoxypropoxy)-2-oxoethyl]-5-[2-(2-hydroxypropoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[2-(2-hydroxy-3-methoxypropoxy)-2-oxoethyl]-5-[2-(2-hydroxypropoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[2-(2-hydroxy-3-methoxypropoxy)-2-oxoethyl]-5-[2-(2-hydroxypropoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate is COCC(O)COC(=O)Cn1c(=O)n(CC(=O)OC)c(=O)n(CC(=O)OCC(C)O)c1=O.
What is the InChIKey of methyl 2-[3-[2-(2-hydroxy-3-methoxypropoxy)-2-oxoethyl]-5-[2-(2-hydroxypropoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate?
The InChIKey is NJUZGWXSNOGCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O12/c1-10(21)7-31-13(24)5-19-15(26)18(4-12(23)30-3)16(27)20(17(19)28)6-14(25)32-9-11(22)8-29-2/h10-11,21-22H,4-9H2,1-3H3.
What are the key properties of methyl 2-[3-[2-(2-hydroxy-3-methoxypropoxy)-2-oxoethyl]-5-[2-(2-hydroxypropoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate?
methyl 2-[3-[2-(2-hydroxy-3-methoxypropoxy)-2-oxoethyl]-5-[2-(2-hydroxypropoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate has a molecular weight of 463.40 g/mol, XLogP of -4.18, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-(2-hydroxy-3-methoxypropoxy)-2-oxoethyl]-5-[2-(2-hydroxypropoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate is sourced from PubChem (CID 153485196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).