[3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3-dihydroxy-5-oxopentanoate

C23H37N3O10 — CID 89196572

IUPAC[3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3-dihydroxy-5-oxopentanoate
SMILESC=CCn1c(=O)n(CC(O)COC(=O)C(O)C(O)CC=O)c(=O)n(CC(O)CC(C)(CC)CC)c1=O
InChIInChI=1S/C23H37N3O10/c1-5-9-24-20(33)25(12-15(28)11-23(4,6-2)7-3)22(35)26(21(24)34)13-16(29)14-36-19(32)18(31)17(30)8-10-27/h5,10,15-18,28-31H,1,6-9,11-14H2,2-4H3
InChIKeyAGTQQMADUNFGEN-UHFFFAOYSA-N
MW515.56 g/mol
LogP-1.85
Rot. Bonds16

About [3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3-dihydroxy-5-oxopentanoate

[3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3-dihydroxy-5-oxopentanoate (PubChem CID 89196572) has the molecular formula C23H37N3O10 and a molecular weight of 515.56 g/mol. Its IUPAC name is [3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3-dihydroxy-5-oxopentanoate.

Molecular Properties

Compound Name[3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3-dihydroxy-5-oxopentanoate
PubChem CID89196572
Molecular FormulaC23H37N3O10
Molecular Weight515.56 g/mol
Exact Mass515.25
IUPAC Name[3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3-dihydroxy-5-oxopentanoate
SMILESC=CCn1c(=O)n(CC(O)COC(=O)C(O)C(O)CC=O)c(=O)n(CC(O)CC(C)(CC)CC)c1=O
InChIInChI=1S/C23H37N3O10/c1-5-9-24-20(33)25(12-15(28)11-23(4,6-2)7-3)22(35)26(21(24)34)13-16(29)14-36-19(32)18(31)17(30)8-10-27/h5,10,15-18,28-31H,1,6-9,11-14H2,2-4H3
InChIKeyAGTQQMADUNFGEN-UHFFFAOYSA-N
XLogP-1.85
TPSA190.29 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.56
LogP ≤ 5-1.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3-dihydroxy-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3-dihydroxy-5-oxopentanoate?
The IUPAC name of [3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3-dihydroxy-5-oxopentanoate (CID 89196572) is [3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3-dihydroxy-5-oxopentanoate.
What is the SMILES notation for [3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3-dihydroxy-5-oxopentanoate?
The canonical SMILES for [3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3-dihydroxy-5-oxopentanoate is C=CCn1c(=O)n(CC(O)COC(=O)C(O)C(O)CC=O)c(=O)n(CC(O)CC(C)(CC)CC)c1=O.
What is the InChIKey of [3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3-dihydroxy-5-oxopentanoate?
The InChIKey is AGTQQMADUNFGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O10/c1-5-9-24-20(33)25(12-15(28)11-23(4,6-2)7-3)22(35)26(21(24)34)13-16(29)14-36-19(32)18(31)17(30)8-10-27/h5,10,15-18,28-31H,1,6-9,11-14H2,2-4H3.
What are the key properties of [3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3-dihydroxy-5-oxopentanoate?
[3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3-dihydroxy-5-oxopentanoate has a molecular weight of 515.56 g/mol, XLogP of -1.85, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3-dihydroxy-5-oxopentanoate is sourced from PubChem (CID 89196572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).