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

C13H18O5 — CID 59630383

IUPAC(3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC2OC1C1COC(=O)C21
InChIInChI=1S/C13H18O5/c1-3-6(2)12(14)18-9-4-8-10-7(11(9)17-8)5-16-13(10)15/h6-11H,3-5H2,1-2H3
InChIKeyQGRKNUNJJSKEAM-UHFFFAOYSA-N
MW254.28 g/mol
LogP0.90
Rot. Bonds3

About (3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate

(3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate (PubChem CID 59630383) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is (3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate
PubChem CID59630383
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC2OC1C1COC(=O)C21
InChIInChI=1S/C13H18O5/c1-3-6(2)12(14)18-9-4-8-10-7(11(9)17-8)5-16-13(10)15/h6-11H,3-5H2,1-2H3
InChIKeyQGRKNUNJJSKEAM-UHFFFAOYSA-N
XLogP0.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate?
The IUPAC name of (3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate (CID 59630383) is (3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate.
What is the SMILES notation for (3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate?
The canonical SMILES for (3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate is CCC(C)C(=O)OC1CC2OC1C1COC(=O)C21.
What is the InChIKey of (3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate?
The InChIKey is QGRKNUNJJSKEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-3-6(2)12(14)18-9-4-8-10-7(11(9)17-8)5-16-13(10)15/h6-11H,3-5H2,1-2H3.
What are the key properties of (3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate?
(3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate has a molecular weight of 254.28 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate is sourced from PubChem (CID 59630383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).