(7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate

C11H16O5 — CID 163948547

IUPAC(7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1C2CC(=O)OC1C(C)O2
InChIInChI=1S/C11H16O5/c1-5(2)11(13)16-10-7-4-8(12)15-9(10)6(3)14-7/h5-7,9-10H,4H2,1-3H3
InChIKeyRXHDEEUTQDIYCO-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.66
Rot. Bonds2

About (7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate

(7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate (PubChem CID 163948547) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate
PubChem CID163948547
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1C2CC(=O)OC1C(C)O2
InChIInChI=1S/C11H16O5/c1-5(2)11(13)16-10-7-4-8(12)15-9(10)6(3)14-7/h5-7,9-10H,4H2,1-3H3
InChIKeyRXHDEEUTQDIYCO-UHFFFAOYSA-N
XLogP0.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate?
The IUPAC name of (7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate (CID 163948547) is (7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate.
What is the SMILES notation for (7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate?
The canonical SMILES for (7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate is CC(C)C(=O)OC1C2CC(=O)OC1C(C)O2.
What is the InChIKey of (7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate?
The InChIKey is RXHDEEUTQDIYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-5(2)11(13)16-10-7-4-8(12)15-9(10)6(3)14-7/h5-7,9-10H,4H2,1-3H3.
What are the key properties of (7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate?
(7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate has a molecular weight of 228.24 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate is sourced from PubChem (CID 163948547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).