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

C20H31N3O13 — CID 58013532

IUPAC1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-methyl 2,3,4,5-tetrahydroxyhexanedioate
SMILESC=CCn1c(=O)n(CC(O)CC)c(=O)n(CC(O)COC(=O)C(O)C(O)C(O)C(O)C(=O)OC)c1=O
InChIInChI=1S/C20H31N3O13/c1-4-6-21-18(32)22(7-10(24)5-2)20(34)23(19(21)33)8-11(25)9-36-17(31)15(29)13(27)12(26)14(28)16(30)35-3/h4,10-15,24-29H,1,5-9H2,2-3H3
InChIKeyATHGDGIVJJVYRL-UHFFFAOYSA-N
MW521.48 g/mol
LogP-5.35
Rot. Bonds14

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

1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-methyl 2,3,4,5-tetrahydroxyhexanedioate (PubChem CID 58013532) has the molecular formula C20H31N3O13 and a molecular weight of 521.48 g/mol. Its IUPAC name is 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-methyl 2,3,4,5-tetrahydroxyhexanedioate.

Molecular Properties

Compound Name1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-methyl 2,3,4,5-tetrahydroxyhexanedioate
PubChem CID58013532
Molecular FormulaC20H31N3O13
Molecular Weight521.48 g/mol
Exact Mass521.19
IUPAC Name1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-methyl 2,3,4,5-tetrahydroxyhexanedioate
SMILESC=CCn1c(=O)n(CC(O)CC)c(=O)n(CC(O)COC(=O)C(O)C(O)C(O)C(O)C(=O)OC)c1=O
InChIInChI=1S/C20H31N3O13/c1-4-6-21-18(32)22(7-10(24)5-2)20(34)23(19(21)33)8-11(25)9-36-17(31)15(29)13(27)12(26)14(28)16(30)35-3/h4,10-15,24-29H,1,5-9H2,2-3H3
InChIKeyATHGDGIVJJVYRL-UHFFFAOYSA-N
XLogP-5.35
TPSA239.98 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500521.48
LogP ≤ 5-5.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-methyl 2,3,4,5-tetrahydroxyhexanedioate?
The IUPAC name of 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-methyl 2,3,4,5-tetrahydroxyhexanedioate (CID 58013532) is 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-methyl 2,3,4,5-tetrahydroxyhexanedioate.
What is the SMILES notation for 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-methyl 2,3,4,5-tetrahydroxyhexanedioate?
The canonical SMILES for 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-methyl 2,3,4,5-tetrahydroxyhexanedioate is C=CCn1c(=O)n(CC(O)CC)c(=O)n(CC(O)COC(=O)C(O)C(O)C(O)C(O)C(=O)OC)c1=O.
What is the InChIKey of 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-methyl 2,3,4,5-tetrahydroxyhexanedioate?
The InChIKey is ATHGDGIVJJVYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O13/c1-4-6-21-18(32)22(7-10(24)5-2)20(34)23(19(21)33)8-11(25)9-36-17(31)15(29)13(27)12(26)14(28)16(30)35-3/h4,10-15,24-29H,1,5-9H2,2-3H3.
What are the key properties of 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-methyl 2,3,4,5-tetrahydroxyhexanedioate?
1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-methyl 2,3,4,5-tetrahydroxyhexanedioate has a molecular weight of 521.48 g/mol, XLogP of -5.35, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-methyl 2,3,4,5-tetrahydroxyhexanedioate is sourced from PubChem (CID 58013532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).