4-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl butanedioate

C18H27N3O9 — CID 58436269

IUPAC4-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl butanedioate
SMILESC=CCn1c(=O)n(CC(O)CC)c(=O)n(CC(O)COC(=O)CCC(=O)OC)c1=O
InChIInChI=1S/C18H27N3O9/c1-4-8-19-16(26)20(9-12(22)5-2)18(28)21(17(19)27)10-13(23)11-30-15(25)7-6-14(24)29-3/h4,12-13,22-23H,1,5-11H2,2-3H3
InChIKeyCKJASNDBQOTDBF-UHFFFAOYSA-N
MW429.43 g/mol
LogP-2.01
Rot. Bonds12

About 4-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl butanedioate

4-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl butanedioate (PubChem CID 58436269) has the molecular formula C18H27N3O9 and a molecular weight of 429.43 g/mol. Its IUPAC name is 4-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl butanedioate
PubChem CID58436269
Molecular FormulaC18H27N3O9
Molecular Weight429.43 g/mol
Exact Mass429.17
IUPAC Name4-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl butanedioate
SMILESC=CCn1c(=O)n(CC(O)CC)c(=O)n(CC(O)COC(=O)CCC(=O)OC)c1=O
InChIInChI=1S/C18H27N3O9/c1-4-8-19-16(26)20(9-12(22)5-2)18(28)21(17(19)27)10-13(23)11-30-15(25)7-6-14(24)29-3/h4,12-13,22-23H,1,5-11H2,2-3H3
InChIKeyCKJASNDBQOTDBF-UHFFFAOYSA-N
XLogP-2.01
TPSA159.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.43
LogP ≤ 5-2.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl butanedioate (CID 58436269) is 4-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl butanedioate is C=CCn1c(=O)n(CC(O)CC)c(=O)n(CC(O)COC(=O)CCC(=O)OC)c1=O.
What is the InChIKey of 4-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl butanedioate?
The InChIKey is CKJASNDBQOTDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O9/c1-4-8-19-16(26)20(9-12(22)5-2)18(28)21(17(19)27)10-13(23)11-30-15(25)7-6-14(24)29-3/h4,12-13,22-23H,1,5-11H2,2-3H3.
What are the key properties of 4-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl butanedioate?
4-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl butanedioate has a molecular weight of 429.43 g/mol, XLogP of -2.01, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-methyl butanedioate is sourced from PubChem (CID 58436269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).