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

C26H43N3O11 — CID 89121099

IUPAC4-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
SMILESC=CCn1c(=O)n(CC(O)COC(=O)C(O)C(O)C(=O)OC(C)(C)C)c(=O)n(CC(O)CC(C)(CC)CC)c1=O
InChIInChI=1S/C26H43N3O11/c1-8-11-27-22(36)28(13-16(30)12-26(7,9-2)10-3)24(38)29(23(27)37)14-17(31)15-39-20(34)18(32)19(33)21(35)40-25(4,5)6/h8,16-19,30-33H,1,9-15H2,2-7H3
InChIKeyHGMSZEQAXWSLMJ-UHFFFAOYSA-N
MW573.64 g/mol
LogP-1.10
Rot. Bonds15

About 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

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 (PubChem CID 89121099) has the molecular formula C26H43N3O11 and a molecular weight of 573.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID89121099
Molecular FormulaC26H43N3O11
Molecular Weight573.64 g/mol
Exact Mass573.29
IUPAC Name4-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
SMILESC=CCn1c(=O)n(CC(O)COC(=O)C(O)C(O)C(=O)OC(C)(C)C)c(=O)n(CC(O)CC(C)(CC)CC)c1=O
InChIInChI=1S/C26H43N3O11/c1-8-11-27-22(36)28(13-16(30)12-26(7,9-2)10-3)24(38)29(23(27)37)14-17(31)15-39-20(34)18(32)19(33)21(35)40-25(4,5)6/h8,16-19,30-33H,1,9-15H2,2-7H3
InChIKeyHGMSZEQAXWSLMJ-UHFFFAOYSA-N
XLogP-1.10
TPSA199.52 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.64
LogP ≤ 5-1.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCn1c(=O)n(CC(O)COC(=O)C(O)C(O)C(=O)OC(C)(C)C)c(=O)n(CC(O)CC(C)(CC)CC)c1=O.
What is the InChIKey of 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?
The InChIKey is HGMSZEQAXWSLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O11/c1-8-11-27-22(36)28(13-16(30)12-26(7,9-2)10-3)24(38)29(23(27)37)14-17(31)15-39-20(34)18(32)19(33)21(35)40-25(4,5)6/h8,16-19,30-33H,1,9-15H2,2-7H3.
What are the key properties of 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?
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 has a molecular weight of 573.64 g/mol, XLogP of -1.10, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89121099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).