5-O-ethyl 1-O-methyl 2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)amino]pentanedioate

C16H27NO7 — CID 54003027

IUPAC5-O-ethyl 1-O-methyl 2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)C1(C)COC(C)(C)OC1)C(=O)OC
InChIInChI=1S/C16H27NO7/c1-6-22-12(18)8-7-11(13(19)21-5)17-14(20)16(4)9-23-15(2,3)24-10-16/h11H,6-10H2,1-5H3,(H,17,20)
InChIKeyKMYBKCGZFHXOKD-UHFFFAOYSA-N
MW345.39 g/mol
LogP0.78
Rot. Bonds7

About 5-O-ethyl 1-O-methyl 2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)amino]pentanedioate

5-O-ethyl 1-O-methyl 2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)amino]pentanedioate (PubChem CID 54003027) has the molecular formula C16H27NO7 and a molecular weight of 345.39 g/mol. Its IUPAC name is 5-O-ethyl 1-O-methyl 2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)amino]pentanedioate.

Molecular Properties

Compound Name5-O-ethyl 1-O-methyl 2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)amino]pentanedioate
PubChem CID54003027
Molecular FormulaC16H27NO7
Molecular Weight345.39 g/mol
Exact Mass345.18
IUPAC Name5-O-ethyl 1-O-methyl 2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)C1(C)COC(C)(C)OC1)C(=O)OC
InChIInChI=1S/C16H27NO7/c1-6-22-12(18)8-7-11(13(19)21-5)17-14(20)16(4)9-23-15(2,3)24-10-16/h11H,6-10H2,1-5H3,(H,17,20)
InChIKeyKMYBKCGZFHXOKD-UHFFFAOYSA-N
XLogP0.78
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 1-O-methyl 2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)amino]pentanedioate?
The IUPAC name of 5-O-ethyl 1-O-methyl 2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)amino]pentanedioate (CID 54003027) is 5-O-ethyl 1-O-methyl 2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)amino]pentanedioate.
What is the SMILES notation for 5-O-ethyl 1-O-methyl 2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)amino]pentanedioate?
The canonical SMILES for 5-O-ethyl 1-O-methyl 2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)amino]pentanedioate is CCOC(=O)CCC(NC(=O)C1(C)COC(C)(C)OC1)C(=O)OC.
What is the InChIKey of 5-O-ethyl 1-O-methyl 2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)amino]pentanedioate?
The InChIKey is KMYBKCGZFHXOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO7/c1-6-22-12(18)8-7-11(13(19)21-5)17-14(20)16(4)9-23-15(2,3)24-10-16/h11H,6-10H2,1-5H3,(H,17,20).
What are the key properties of 5-O-ethyl 1-O-methyl 2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)amino]pentanedioate?
5-O-ethyl 1-O-methyl 2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)amino]pentanedioate has a molecular weight of 345.39 g/mol, XLogP of 0.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 1-O-methyl 2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)amino]pentanedioate is sourced from PubChem (CID 54003027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).