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

C23H35N3O9 — CID 137481994

IUPAC2-O-tert-butyl 1-O-[2-hydroxy-3-[3-(2-hydroxyethyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate
SMILESC=CCn1c(=O)n(CCO)c(=O)n(CC(O)COC(=O)C2CCCCC2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C23H35N3O9/c1-5-10-24-20(31)25(11-12-27)22(33)26(21(24)32)13-15(28)14-34-18(29)16-8-6-7-9-17(16)19(30)35-23(2,3)4/h5,15-17,27-28H,1,6-14H2,2-4H3
InChIKeyUCCGYZHDTVOOGS-UHFFFAOYSA-N
MW497.55 g/mol
LogP-0.60
Rot. Bonds10

About 2-O-tert-butyl 1-O-[2-hydroxy-3-[3-(2-hydroxyethyl)-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-hydroxyethyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate (PubChem CID 137481994) has the molecular formula C23H35N3O9 and a molecular weight of 497.55 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-[2-hydroxy-3-[3-(2-hydroxyethyl)-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-hydroxyethyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate
PubChem CID137481994
Molecular FormulaC23H35N3O9
Molecular Weight497.55 g/mol
Exact Mass497.24
IUPAC Name2-O-tert-butyl 1-O-[2-hydroxy-3-[3-(2-hydroxyethyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate
SMILESC=CCn1c(=O)n(CCO)c(=O)n(CC(O)COC(=O)C2CCCCC2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C23H35N3O9/c1-5-10-24-20(31)25(11-12-27)22(33)26(21(24)32)13-15(28)14-34-18(29)16-8-6-7-9-17(16)19(30)35-23(2,3)4/h5,15-17,27-28H,1,6-14H2,2-4H3
InChIKeyUCCGYZHDTVOOGS-UHFFFAOYSA-N
XLogP-0.60
TPSA159.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 5-0.60
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-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate (CID 137481994) is 2-O-tert-butyl 1-O-[2-hydroxy-3-[3-(2-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate is C=CCn1c(=O)n(CCO)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-hydroxyethyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate?
The InChIKey is UCCGYZHDTVOOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O9/c1-5-10-24-20(31)25(11-12-27)22(33)26(21(24)32)13-15(28)14-34-18(29)16-8-6-7-9-17(16)19(30)35-23(2,3)4/h5,15-17,27-28H,1,6-14H2,2-4H3.
What are the key properties of 2-O-tert-butyl 1-O-[2-hydroxy-3-[3-(2-hydroxyethyl)-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-hydroxyethyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate has a molecular weight of 497.55 g/mol, XLogP of -0.60, 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-hydroxyethyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 137481994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).