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

C27H43N3O9 — CID 137482003

IUPAC2-O-tert-butyl 1-O-[2-hydroxy-3-[3-(2-hydroxy-3,3-dimethylbutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate
SMILESC=CCn1c(=O)n(CC(O)COC(=O)C2CCCCC2C(=O)OC(C)(C)C)c(=O)n(CC(O)C(C)(C)C)c1=O
InChIInChI=1S/C27H43N3O9/c1-8-13-28-23(35)29(25(37)30(24(28)36)15-20(32)26(2,3)4)14-17(31)16-38-21(33)18-11-9-10-12-19(18)22(34)39-27(5,6)7/h8,17-20,31-32H,1,9-16H2,2-7H3
InChIKeyWHFNYYPLZHJXBZ-UHFFFAOYSA-N
MW553.65 g/mol
LogP0.82
Rot. Bonds10

About 2-O-tert-butyl 1-O-[2-hydroxy-3-[3-(2-hydroxy-3,3-dimethylbutyl)-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-hydroxy-3,3-dimethylbutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate (PubChem CID 137482003) has the molecular formula C27H43N3O9 and a molecular weight of 553.65 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-[2-hydroxy-3-[3-(2-hydroxy-3,3-dimethylbutyl)-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-hydroxy-3,3-dimethylbutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate
PubChem CID137482003
Molecular FormulaC27H43N3O9
Molecular Weight553.65 g/mol
Exact Mass553.30
IUPAC Name2-O-tert-butyl 1-O-[2-hydroxy-3-[3-(2-hydroxy-3,3-dimethylbutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate
SMILESC=CCn1c(=O)n(CC(O)COC(=O)C2CCCCC2C(=O)OC(C)(C)C)c(=O)n(CC(O)C(C)(C)C)c1=O
InChIInChI=1S/C27H43N3O9/c1-8-13-28-23(35)29(25(37)30(24(28)36)15-20(32)26(2,3)4)14-17(31)16-38-21(33)18-11-9-10-12-19(18)22(34)39-27(5,6)7/h8,17-20,31-32H,1,9-16H2,2-7H3
InChIKeyWHFNYYPLZHJXBZ-UHFFFAOYSA-N
XLogP0.82
TPSA159.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.65
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-[2-hydroxy-3-[3-(2-hydroxy-3,3-dimethylbutyl)-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-hydroxy-3,3-dimethylbutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate (CID 137482003) is 2-O-tert-butyl 1-O-[2-hydroxy-3-[3-(2-hydroxy-3,3-dimethylbutyl)-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-hydroxy-3,3-dimethylbutyl)-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-hydroxy-3,3-dimethylbutyl)-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(O)COC(=O)C2CCCCC2C(=O)OC(C)(C)C)c(=O)n(CC(O)C(C)(C)C)c1=O.
What is the InChIKey of 2-O-tert-butyl 1-O-[2-hydroxy-3-[3-(2-hydroxy-3,3-dimethylbutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate?
The InChIKey is WHFNYYPLZHJXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O9/c1-8-13-28-23(35)29(25(37)30(24(28)36)15-20(32)26(2,3)4)14-17(31)16-38-21(33)18-11-9-10-12-19(18)22(34)39-27(5,6)7/h8,17-20,31-32H,1,9-16H2,2-7H3.
What are the key properties of 2-O-tert-butyl 1-O-[2-hydroxy-3-[3-(2-hydroxy-3,3-dimethylbutyl)-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-hydroxy-3,3-dimethylbutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate has a molecular weight of 553.65 g/mol, XLogP of 0.82, 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-hydroxy-3,3-dimethylbutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 137482003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).