2-methoxy-4-oxatricyclo[4.3.0.03,8]nonan-5-one

C9H12O3 — CID 89483849

IUPAC2-methoxy-4-oxatricyclo[4.3.0.03,8]nonan-5-one
SMILESCOC1C2CC3CC2C(=O)OC31
InChIInChI=1S/C9H12O3/c1-11-8-5-2-4-3-6(5)9(10)12-7(4)8/h4-8H,2-3H2,1H3
InChIKeyHWNLWRKJBMGRAY-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.58
Rot. Bonds1

About 2-methoxy-4-oxatricyclo[4.3.0.03,8]nonan-5-one

2-methoxy-4-oxatricyclo[4.3.0.03,8]nonan-5-one (PubChem CID 89483849) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-methoxy-4-oxatricyclo[4.3.0.03,8]nonan-5-one.

Molecular Properties

Compound Name2-methoxy-4-oxatricyclo[4.3.0.03,8]nonan-5-one
PubChem CID89483849
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-methoxy-4-oxatricyclo[4.3.0.03,8]nonan-5-one
SMILESCOC1C2CC3CC2C(=O)OC31
InChIInChI=1S/C9H12O3/c1-11-8-5-2-4-3-6(5)9(10)12-7(4)8/h4-8H,2-3H2,1H3
InChIKeyHWNLWRKJBMGRAY-UHFFFAOYSA-N
XLogP0.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-oxatricyclo[4.3.0.03,8]nonan-5-one?
The IUPAC name of 2-methoxy-4-oxatricyclo[4.3.0.03,8]nonan-5-one (CID 89483849) is 2-methoxy-4-oxatricyclo[4.3.0.03,8]nonan-5-one.
What is the SMILES notation for 2-methoxy-4-oxatricyclo[4.3.0.03,8]nonan-5-one?
The canonical SMILES for 2-methoxy-4-oxatricyclo[4.3.0.03,8]nonan-5-one is COC1C2CC3CC2C(=O)OC31.
What is the InChIKey of 2-methoxy-4-oxatricyclo[4.3.0.03,8]nonan-5-one?
The InChIKey is HWNLWRKJBMGRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-11-8-5-2-4-3-6(5)9(10)12-7(4)8/h4-8H,2-3H2,1H3.
What are the key properties of 2-methoxy-4-oxatricyclo[4.3.0.03,8]nonan-5-one?
2-methoxy-4-oxatricyclo[4.3.0.03,8]nonan-5-one has a molecular weight of 168.19 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-oxatricyclo[4.3.0.03,8]nonan-5-one is sourced from PubChem (CID 89483849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).