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

C28H47N3O12 — CID 89121095

IUPAC1-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
SMILESC=CCn1c(=O)n(CC(O)COC(=O)C(O)C(O)C(O)C(=O)OC(C)(C)CC)c(=O)n(CC(O)CC(C)(CC)CC)c1=O
InChIInChI=1S/C28H47N3O12/c1-8-12-29-24(39)30(14-17(32)13-28(7,10-3)11-4)26(41)31(25(29)40)15-18(33)16-42-22(37)20(35)19(34)21(36)23(38)43-27(5,6)9-2/h8,17-21,32-36H,1,9-16H2,2-7H3
InChIKeyIZYACFHCPJAJTJ-UHFFFAOYSA-N
MW617.69 g/mol
LogP-1.35
Rot. Bonds18

About 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

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 (PubChem CID 89121095) has the molecular formula C28H47N3O12 and a molecular weight of 617.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID89121095
Molecular FormulaC28H47N3O12
Molecular Weight617.69 g/mol
Exact Mass617.32
IUPAC Name1-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
SMILESC=CCn1c(=O)n(CC(O)COC(=O)C(O)C(O)C(O)C(=O)OC(C)(C)CC)c(=O)n(CC(O)CC(C)(CC)CC)c1=O
InChIInChI=1S/C28H47N3O12/c1-8-12-29-24(39)30(14-17(32)13-28(7,10-3)11-4)26(41)31(25(29)40)15-18(33)16-42-22(37)20(35)19(34)21(36)23(38)43-27(5,6)9-2/h8,17-21,32-36H,1,9-16H2,2-7H3
InChIKeyIZYACFHCPJAJTJ-UHFFFAOYSA-N
XLogP-1.35
TPSA219.75 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.69
LogP ≤ 5-1.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCn1c(=O)n(CC(O)COC(=O)C(O)C(O)C(O)C(=O)OC(C)(C)CC)c(=O)n(CC(O)CC(C)(CC)CC)c1=O.
What is the InChIKey of 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?
The InChIKey is IZYACFHCPJAJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3O12/c1-8-12-29-24(39)30(14-17(32)13-28(7,10-3)11-4)26(41)31(25(29)40)15-18(33)16-42-22(37)20(35)19(34)21(36)23(38)43-27(5,6)9-2/h8,17-21,32-36H,1,9-16H2,2-7H3.
What are the key properties of 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?
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 has a molecular weight of 617.69 g/mol, XLogP of -1.35, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89121095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).