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

C26H45N3O11 — CID 70942851

IUPAC4-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
SMILESCCCCn1c(=O)n(CC(O)COC(=O)C(O)C(O)C(=O)OC(C)(C)C)c(=O)n(CC(O)CC(C)(C)CC)c1=O
InChIInChI=1S/C26H45N3O11/c1-8-10-11-27-22(36)28(13-16(30)12-26(6,7)9-2)24(38)29(23(27)37)14-17(31)15-39-20(34)18(32)19(33)21(35)40-25(3,4)5/h16-19,30-33H,8-15H2,1-7H3
InChIKeyWMTJUCOWVHQPIF-UHFFFAOYSA-N
MW575.66 g/mol
LogP-0.87
Rot. Bonds15

About 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

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 (PubChem CID 70942851) has the molecular formula C26H45N3O11 and a molecular weight of 575.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID70942851
Molecular FormulaC26H45N3O11
Molecular Weight575.66 g/mol
Exact Mass575.31
IUPAC Name4-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
SMILESCCCCn1c(=O)n(CC(O)COC(=O)C(O)C(O)C(=O)OC(C)(C)C)c(=O)n(CC(O)CC(C)(C)CC)c1=O
InChIInChI=1S/C26H45N3O11/c1-8-10-11-27-22(36)28(13-16(30)12-26(6,7)9-2)24(38)29(23(27)37)14-17(31)15-39-20(34)18(32)19(33)21(35)40-25(3,4)5/h16-19,30-33H,8-15H2,1-7H3
InChIKeyWMTJUCOWVHQPIF-UHFFFAOYSA-N
XLogP-0.87
TPSA199.52 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.66
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCn1c(=O)n(CC(O)COC(=O)C(O)C(O)C(=O)OC(C)(C)C)c(=O)n(CC(O)CC(C)(C)CC)c1=O.
What is the InChIKey of 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?
The InChIKey is WMTJUCOWVHQPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N3O11/c1-8-10-11-27-22(36)28(13-16(30)12-26(6,7)9-2)24(38)29(23(27)37)14-17(31)15-39-20(34)18(32)19(33)21(35)40-25(3,4)5/h16-19,30-33H,8-15H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 575.66 g/mol, XLogP of -0.87, 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-butyl-5-(2-hydroxy-4,4-dimethylhexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3-dihydroxybutanedioate is sourced from PubChem (CID 70942851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).