(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate

C14H20O5 — CID 58040899

IUPAC(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2OC1C1C(=O)OCC21
InChIInChI=1S/C14H20O5/c1-4-14(2,3)13(16)19-9-5-8-7-6-17-12(15)10(7)11(9)18-8/h7-11H,4-6H2,1-3H3
InChIKeyNPAZQZJJKKFISJ-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.29
Rot. Bonds3

About (5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate

(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate (PubChem CID 58040899) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is (5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate
PubChem CID58040899
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2OC1C1C(=O)OCC21
InChIInChI=1S/C14H20O5/c1-4-14(2,3)13(16)19-9-5-8-7-6-17-12(15)10(7)11(9)18-8/h7-11H,4-6H2,1-3H3
InChIKeyNPAZQZJJKKFISJ-UHFFFAOYSA-N
XLogP1.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate?
The IUPAC name of (5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate (CID 58040899) is (5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC2OC1C1C(=O)OCC21.
What is the InChIKey of (5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate?
The InChIKey is NPAZQZJJKKFISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-4-14(2,3)13(16)19-9-5-8-7-6-17-12(15)10(7)11(9)18-8/h7-11H,4-6H2,1-3H3.
What are the key properties of (5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate?
(5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate has a molecular weight of 268.31 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 58040899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).