2-O-tert-butyl 1-O-[2-hydroxy-3-[3-(2-hydroxypropyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate

C24H37N3O9 — CID 139314755

IUPAC2-O-tert-butyl 1-O-[2-hydroxy-3-[3-(2-hydroxypropyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate
SMILESC=CCn1c(=O)n(CC(C)O)c(=O)n(CC(O)COC(=O)C2CCCCC2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C24H37N3O9/c1-6-11-25-21(32)26(12-15(2)28)23(34)27(22(25)33)13-16(29)14-35-19(30)17-9-7-8-10-18(17)20(31)36-24(3,4)5/h6,15-18,28-29H,1,7-14H2,2-5H3
InChIKeyZTWSCBMGAFZDBU-UHFFFAOYSA-N
MW511.57 g/mol
LogP-0.21
Rot. Bonds10

About 2-O-tert-butyl 1-O-[2-hydroxy-3-[3-(2-hydroxypropyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate

2-O-tert-butyl 1-O-[2-hydroxy-3-[3-(2-hydroxypropyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate (PubChem CID 139314755) has the molecular formula C24H37N3O9 and a molecular weight of 511.57 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-[2-hydroxy-3-[3-(2-hydroxypropyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-[2-hydroxy-3-[3-(2-hydroxypropyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate
PubChem CID139314755
Molecular FormulaC24H37N3O9
Molecular Weight511.57 g/mol
Exact Mass511.25
IUPAC Name2-O-tert-butyl 1-O-[2-hydroxy-3-[3-(2-hydroxypropyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate
SMILESC=CCn1c(=O)n(CC(C)O)c(=O)n(CC(O)COC(=O)C2CCCCC2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C24H37N3O9/c1-6-11-25-21(32)26(12-15(2)28)23(34)27(22(25)33)13-16(29)14-35-19(30)17-9-7-8-10-18(17)20(31)36-24(3,4)5/h6,15-18,28-29H,1,7-14H2,2-5H3
InChIKeyZTWSCBMGAFZDBU-UHFFFAOYSA-N
XLogP-0.21
TPSA159.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-O-tert-butyl 1-O-[2-hydroxy-3-[3-(2-hydroxypropyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-[2-hydroxy-3-[3-(2-hydroxypropyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-[2-hydroxy-3-[3-(2-hydroxypropyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate (CID 139314755) is 2-O-tert-butyl 1-O-[2-hydroxy-3-[3-(2-hydroxypropyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-[2-hydroxy-3-[3-(2-hydroxypropyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-[2-hydroxy-3-[3-(2-hydroxypropyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate is C=CCn1c(=O)n(CC(C)O)c(=O)n(CC(O)COC(=O)C2CCCCC2C(=O)OC(C)(C)C)c1=O.
What is the InChIKey of 2-O-tert-butyl 1-O-[2-hydroxy-3-[3-(2-hydroxypropyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate?
The InChIKey is ZTWSCBMGAFZDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O9/c1-6-11-25-21(32)26(12-15(2)28)23(34)27(22(25)33)13-16(29)14-35-19(30)17-9-7-8-10-18(17)20(31)36-24(3,4)5/h6,15-18,28-29H,1,7-14H2,2-5H3.
What are the key properties of 2-O-tert-butyl 1-O-[2-hydroxy-3-[3-(2-hydroxypropyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate?
2-O-tert-butyl 1-O-[2-hydroxy-3-[3-(2-hydroxypropyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate has a molecular weight of 511.57 g/mol, XLogP of -0.21, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-[2-hydroxy-3-[3-(2-hydroxypropyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 139314755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).