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

C23H39N3O11 — CID 70942853

IUPAC4-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
SMILESCCC(C)(CC)CC(O)Cn1c(=O)[nH]c(=O)n(CC(O)COC(=O)C(O)C(O)C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C23H39N3O11/c1-7-23(6,8-2)9-13(27)10-25-19(33)24-20(34)26(21(25)35)11-14(28)12-36-17(31)15(29)16(30)18(32)37-22(3,4)5/h13-16,27-30H,7-12H2,1-6H3,(H,24,33,34)
InChIKeyMOWKYHZEBLOODP-UHFFFAOYSA-N
MW533.58 g/mol
LogP-1.76
Rot. Bonds13

About 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

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 (PubChem CID 70942853) has the molecular formula C23H39N3O11 and a molecular weight of 533.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID70942853
Molecular FormulaC23H39N3O11
Molecular Weight533.58 g/mol
Exact Mass533.26
IUPAC Name4-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
SMILESCCC(C)(CC)CC(O)Cn1c(=O)[nH]c(=O)n(CC(O)COC(=O)C(O)C(O)C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C23H39N3O11/c1-7-23(6,8-2)9-13(27)10-25-19(33)24-20(34)26(21(25)35)11-14(28)12-36-17(31)15(29)16(30)18(32)37-22(3,4)5/h13-16,27-30H,7-12H2,1-6H3,(H,24,33,34)
InChIKeyMOWKYHZEBLOODP-UHFFFAOYSA-N
XLogP-1.76
TPSA210.38 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 5-1.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3-dihydroxybutanedioate (CID 70942853) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(CC)CC(O)Cn1c(=O)[nH]c(=O)n(CC(O)COC(=O)C(O)C(O)C(=O)OC(C)(C)C)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-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3-dihydroxybutanedioate?
The InChIKey is MOWKYHZEBLOODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O11/c1-7-23(6,8-2)9-13(27)10-25-19(33)24-20(34)26(21(25)35)11-14(28)12-36-17(31)15(29)16(30)18(32)37-22(3,4)5/h13-16,27-30H,7-12H2,1-6H3,(H,24,33,34).
What are the key properties of 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?
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 has a molecular weight of 533.58 g/mol, XLogP of -1.76, 13 rotatable bonds, 5 hydrogen bond donors, and 13 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-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 2,3-dihydroxybutanedioate is sourced from PubChem (CID 70942853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).