(6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl) acetate

C12H18O5 — CID 539274

IUPAC(6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl) acetate
SMILESCC(=O)OC1CCC2OC1CCC2OC(C)=O
InChIInChI=1S/C12H18O5/c1-7(13)15-9-3-5-12-10(16-8(2)14)4-6-11(9)17-12/h9-12H,3-6H2,1-2H3
InChIKeyVIRRNDZVYZNIAR-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.19
Rot. Bonds2

About (6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl) acetate

(6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl) acetate (PubChem CID 539274) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl) acetate.

Molecular Properties

Compound Name(6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl) acetate
PubChem CID539274
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl) acetate
SMILESCC(=O)OC1CCC2OC1CCC2OC(C)=O
InChIInChI=1S/C12H18O5/c1-7(13)15-9-3-5-12-10(16-8(2)14)4-6-11(9)17-12/h9-12H,3-6H2,1-2H3
InChIKeyVIRRNDZVYZNIAR-UHFFFAOYSA-N
XLogP1.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl) acetate?
The IUPAC name of (6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl) acetate (CID 539274) is (6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl) acetate.
What is the SMILES notation for (6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl) acetate?
The canonical SMILES for (6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl) acetate is CC(=O)OC1CCC2OC1CCC2OC(C)=O.
What is the InChIKey of (6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl) acetate?
The InChIKey is VIRRNDZVYZNIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-7(13)15-9-3-5-12-10(16-8(2)14)4-6-11(9)17-12/h9-12H,3-6H2,1-2H3.
What are the key properties of (6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl) acetate?
(6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl) acetate has a molecular weight of 242.27 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyloxy-9-oxabicyclo[3.3.1]nonan-2-yl) acetate is sourced from PubChem (CID 539274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).