[2-[(4-cyano-7-ethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate

C17H23NO6 — CID 70837076

IUPAC[2-[(4-cyano-7-ethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC1C2OC(=O)C1(C#N)CC2OC(=O)COC(=O)C(C)(C)CC
InChIInChI=1S/C17H23NO6/c1-5-10-13-11(7-17(10,9-18)15(21)24-13)23-12(19)8-22-14(20)16(3,4)6-2/h10-11,13H,5-8H2,1-4H3
InChIKeyTZDHMUMUCPSJLG-UHFFFAOYSA-N
MW337.37 g/mol
LogP1.74
Rot. Bonds6

About [2-[(4-cyano-7-ethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate

[2-[(4-cyano-7-ethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate (PubChem CID 70837076) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is [2-[(4-cyano-7-ethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-[(4-cyano-7-ethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
PubChem CID70837076
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name[2-[(4-cyano-7-ethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC1C2OC(=O)C1(C#N)CC2OC(=O)COC(=O)C(C)(C)CC
InChIInChI=1S/C17H23NO6/c1-5-10-13-11(7-17(10,9-18)15(21)24-13)23-12(19)8-22-14(20)16(3,4)6-2/h10-11,13H,5-8H2,1-4H3
InChIKeyTZDHMUMUCPSJLG-UHFFFAOYSA-N
XLogP1.74
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-cyano-7-ethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-[(4-cyano-7-ethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate (CID 70837076) is [2-[(4-cyano-7-ethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-[(4-cyano-7-ethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-[(4-cyano-7-ethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate is CCC1C2OC(=O)C1(C#N)CC2OC(=O)COC(=O)C(C)(C)CC.
What is the InChIKey of [2-[(4-cyano-7-ethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The InChIKey is TZDHMUMUCPSJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6/c1-5-10-13-11(7-17(10,9-18)15(21)24-13)23-12(19)8-22-14(20)16(3,4)6-2/h10-11,13H,5-8H2,1-4H3.
What are the key properties of [2-[(4-cyano-7-ethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate?
[2-[(4-cyano-7-ethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate has a molecular weight of 337.37 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-cyano-7-ethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-6-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 70837076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).