7-methoxy-3-oxabicyclo[3.3.1]nonan-9-one

C9H14O3 — CID 68652497

IUPAC7-methoxy-3-oxabicyclo[3.3.1]nonan-9-one
SMILESCOC1CC2COCC(C1)C2=O
InChIInChI=1S/C9H14O3/c1-11-8-2-6-4-12-5-7(3-8)9(6)10/h6-8H,2-5H2,1H3
InChIKeyLVNGISJSRBXUDU-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.63
Rot. Bonds1

About 7-methoxy-3-oxabicyclo[3.3.1]nonan-9-one

7-methoxy-3-oxabicyclo[3.3.1]nonan-9-one (PubChem CID 68652497) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 7-methoxy-3-oxabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name7-methoxy-3-oxabicyclo[3.3.1]nonan-9-one
PubChem CID68652497
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name7-methoxy-3-oxabicyclo[3.3.1]nonan-9-one
SMILESCOC1CC2COCC(C1)C2=O
InChIInChI=1S/C9H14O3/c1-11-8-2-6-4-12-5-7(3-8)9(6)10/h6-8H,2-5H2,1H3
InChIKeyLVNGISJSRBXUDU-UHFFFAOYSA-N
XLogP0.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-oxabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 7-methoxy-3-oxabicyclo[3.3.1]nonan-9-one (CID 68652497) is 7-methoxy-3-oxabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 7-methoxy-3-oxabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 7-methoxy-3-oxabicyclo[3.3.1]nonan-9-one is COC1CC2COCC(C1)C2=O.
What is the InChIKey of 7-methoxy-3-oxabicyclo[3.3.1]nonan-9-one?
The InChIKey is LVNGISJSRBXUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-11-8-2-6-4-12-5-7(3-8)9(6)10/h6-8H,2-5H2,1H3.
What are the key properties of 7-methoxy-3-oxabicyclo[3.3.1]nonan-9-one?
7-methoxy-3-oxabicyclo[3.3.1]nonan-9-one has a molecular weight of 170.21 g/mol, XLogP of 0.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-oxabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 68652497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).