4-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-(2-methylbutan-2-yl) 2-hydroxybutanedioate

C26H43N3O10 — CID 89121094

IUPAC4-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-(2-methylbutan-2-yl) 2-hydroxybutanedioate
SMILESC=CCn1c(=O)n(CC(O)COC(=O)CC(O)C(=O)OC(C)(C)CC)c(=O)n(CC(O)CC(C)(C)CC)c1=O
InChIInChI=1S/C26H43N3O10/c1-8-11-27-22(35)28(14-17(30)13-25(4,5)9-2)24(37)29(23(27)36)15-18(31)16-38-20(33)12-19(32)21(34)39-26(6,7)10-3/h8,17-19,30-32H,1,9-16H2,2-7H3
InChIKeyAGCKEOZWOCGITR-UHFFFAOYSA-N
MW557.64 g/mol
LogP-0.07
Rot. Bonds16

About 4-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-(2-methylbutan-2-yl) 2-hydroxybutanedioate

4-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-(2-methylbutan-2-yl) 2-hydroxybutanedioate (PubChem CID 89121094) has the molecular formula C26H43N3O10 and a molecular weight of 557.64 g/mol. Its IUPAC name is 4-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-(2-methylbutan-2-yl) 2-hydroxybutanedioate.

Molecular Properties

Compound Name4-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-(2-methylbutan-2-yl) 2-hydroxybutanedioate
PubChem CID89121094
Molecular FormulaC26H43N3O10
Molecular Weight557.64 g/mol
Exact Mass557.29
IUPAC Name4-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-(2-methylbutan-2-yl) 2-hydroxybutanedioate
SMILESC=CCn1c(=O)n(CC(O)COC(=O)CC(O)C(=O)OC(C)(C)CC)c(=O)n(CC(O)CC(C)(C)CC)c1=O
InChIInChI=1S/C26H43N3O10/c1-8-11-27-22(35)28(14-17(30)13-25(4,5)9-2)24(37)29(23(27)36)15-18(31)16-38-20(33)12-19(32)21(34)39-26(6,7)10-3/h8,17-19,30-32H,1,9-16H2,2-7H3
InChIKeyAGCKEOZWOCGITR-UHFFFAOYSA-N
XLogP-0.07
TPSA179.29 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.64
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-(2-methylbutan-2-yl) 2-hydroxybutanedioate with MolForge

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Launch Full Analysis

Related Compounds

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 2-hydroxybutanedioate
CID 58013506
1-O-[2-hydroxy-3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 4-O-methyl 2,3-dihydroxybutanedioate
CID 58013507
1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 4-O-propan-2-yl butanedioate
CID 68236885
4-O-tert-butyl 1-O-[3-[3-butyl-5-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3-dihydroxybutanedioate
CID 70942851
1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propyl] 4-O-propan-2-yl 2,3-dihydroxybutanedioate
CID 70942852
4-O-tert-butyl 1-O-[3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3-dihydroxybutanedioate
CID 70942853
5-O-tert-butyl 1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 2,3-dihydroxypentanedioate
CID 89121093
1-O-[3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 5-O-(2-methylbutan-2-yl) 2,3,4-trihydroxypentanedioate
CID 89121095
1-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 6-O-propan-2-yl 2,3,4-trihydroxyhexanedioate
CID 89121096
6-O-tert-butyl 1-O-[3-[3-(4-ethyl-2-hydroxy-4-methylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3,4,5-tetrahydroxyhexanedioate
CID 89121098
4-O-tert-butyl 1-O-[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-dihydroxybutanedioate
CID 89121099
[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

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-(2-methylbutan-2-yl) 2-hydroxybutanedioate?
The IUPAC name of 4-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-(2-methylbutan-2-yl) 2-hydroxybutanedioate (CID 89121094) is 4-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-(2-methylbutan-2-yl) 2-hydroxybutanedioate.
What is the SMILES notation for 4-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-(2-methylbutan-2-yl) 2-hydroxybutanedioate?
The canonical SMILES for 4-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-(2-methylbutan-2-yl) 2-hydroxybutanedioate is C=CCn1c(=O)n(CC(O)COC(=O)CC(O)C(=O)OC(C)(C)CC)c(=O)n(CC(O)CC(C)(C)CC)c1=O.
What is the InChIKey of 4-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-(2-methylbutan-2-yl) 2-hydroxybutanedioate?
The InChIKey is AGCKEOZWOCGITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O10/c1-8-11-27-22(35)28(14-17(30)13-25(4,5)9-2)24(37)29(23(27)36)15-18(31)16-38-20(33)12-19(32)21(34)39-26(6,7)10-3/h8,17-19,30-32H,1,9-16H2,2-7H3.
What are the key properties of 4-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-(2-methylbutan-2-yl) 2-hydroxybutanedioate?
4-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-(2-methylbutan-2-yl) 2-hydroxybutanedioate has a molecular weight of 557.64 g/mol, XLogP of -0.07, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-hydroxy-3-[3-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 1-O-(2-methylbutan-2-yl) 2-hydroxybutanedioate is sourced from PubChem (CID 89121094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).