(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl 2,2-dimethylbutanoate

C16H19NO6 — CID 58571928

IUPAC(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2
InChIInChI=1S/C16H19NO6/c1-4-15(2,3)12(18)23-14(20)22-10-8-5-9-11(10)21-13(19)16(9,6-8)7-17/h8-11H,4-6H2,1-3H3
InChIKeyVMMJKZCHAWZTFI-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.95
Rot. Bonds3

About (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl 2,2-dimethylbutanoate

(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl 2,2-dimethylbutanoate (PubChem CID 58571928) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl 2,2-dimethylbutanoate
PubChem CID58571928
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2
InChIInChI=1S/C16H19NO6/c1-4-15(2,3)12(18)23-14(20)22-10-8-5-9-11(10)21-13(19)16(9,6-8)7-17/h8-11H,4-6H2,1-3H3
InChIKeyVMMJKZCHAWZTFI-UHFFFAOYSA-N
XLogP1.95
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl 2,2-dimethylbutanoate?
The IUPAC name of (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl 2,2-dimethylbutanoate (CID 58571928) is (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl 2,2-dimethylbutanoate.
What is the SMILES notation for (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl 2,2-dimethylbutanoate?
The canonical SMILES for (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.
What is the InChIKey of (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl 2,2-dimethylbutanoate?
The InChIKey is VMMJKZCHAWZTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6/c1-4-15(2,3)12(18)23-14(20)22-10-8-5-9-11(10)21-13(19)16(9,6-8)7-17/h8-11H,4-6H2,1-3H3.
What are the key properties of (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl 2,2-dimethylbutanoate?
(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl 2,2-dimethylbutanoate has a molecular weight of 321.33 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl 2,2-dimethylbutanoate is sourced from PubChem (CID 58571928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).