(8,9-dimethyl-2-oxo-3-oxabicyclo[4.2.1]nonan-5-yl) acetate

C12H18O4 — CID 123437537

IUPAC(8,9-dimethyl-2-oxo-3-oxabicyclo[4.2.1]nonan-5-yl) acetate
SMILESCC(=O)OC1COC(=O)C2C(C)CC1C2C
InChIInChI=1S/C12H18O4/c1-6-4-9-7(2)11(6)12(14)15-5-10(9)16-8(3)13/h6-7,9-11H,4-5H2,1-3H3
InChIKeyICVDWEXOWSNVHC-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.38
Rot. Bonds1

About (8,9-dimethyl-2-oxo-3-oxabicyclo[4.2.1]nonan-5-yl) acetate

(8,9-dimethyl-2-oxo-3-oxabicyclo[4.2.1]nonan-5-yl) acetate (PubChem CID 123437537) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (8,9-dimethyl-2-oxo-3-oxabicyclo[4.2.1]nonan-5-yl) acetate.

Molecular Properties

Compound Name(8,9-dimethyl-2-oxo-3-oxabicyclo[4.2.1]nonan-5-yl) acetate
PubChem CID123437537
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(8,9-dimethyl-2-oxo-3-oxabicyclo[4.2.1]nonan-5-yl) acetate
SMILESCC(=O)OC1COC(=O)C2C(C)CC1C2C
InChIInChI=1S/C12H18O4/c1-6-4-9-7(2)11(6)12(14)15-5-10(9)16-8(3)13/h6-7,9-11H,4-5H2,1-3H3
InChIKeyICVDWEXOWSNVHC-UHFFFAOYSA-N
XLogP1.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8,9-dimethyl-2-oxo-3-oxabicyclo[4.2.1]nonan-5-yl) acetate?
The IUPAC name of (8,9-dimethyl-2-oxo-3-oxabicyclo[4.2.1]nonan-5-yl) acetate (CID 123437537) is (8,9-dimethyl-2-oxo-3-oxabicyclo[4.2.1]nonan-5-yl) acetate.
What is the SMILES notation for (8,9-dimethyl-2-oxo-3-oxabicyclo[4.2.1]nonan-5-yl) acetate?
The canonical SMILES for (8,9-dimethyl-2-oxo-3-oxabicyclo[4.2.1]nonan-5-yl) acetate is CC(=O)OC1COC(=O)C2C(C)CC1C2C.
What is the InChIKey of (8,9-dimethyl-2-oxo-3-oxabicyclo[4.2.1]nonan-5-yl) acetate?
The InChIKey is ICVDWEXOWSNVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-6-4-9-7(2)11(6)12(14)15-5-10(9)16-8(3)13/h6-7,9-11H,4-5H2,1-3H3.
What are the key properties of (8,9-dimethyl-2-oxo-3-oxabicyclo[4.2.1]nonan-5-yl) acetate?
(8,9-dimethyl-2-oxo-3-oxabicyclo[4.2.1]nonan-5-yl) acetate has a molecular weight of 226.27 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8,9-dimethyl-2-oxo-3-oxabicyclo[4.2.1]nonan-5-yl) acetate is sourced from PubChem (CID 123437537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).