4-oxatricyclo[5.2.1.02,6]decan-3-one

C9H12O2 — CID 4518867

IUPAC4-oxatricyclo[5.2.1.02,6]decan-3-one
SMILESO=C1OCC2C3CCC(C3)C12
InChIInChI=1S/C9H12O2/c10-9-8-6-2-1-5(3-6)7(8)4-11-9/h5-8H,1-4H2
InChIKeyDGTBPTXOXUGLAH-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.21
Rot. Bonds

About 4-oxatricyclo[5.2.1.02,6]decan-3-one

4-oxatricyclo[5.2.1.02,6]decan-3-one (PubChem CID 4518867) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 4-oxatricyclo[5.2.1.02,6]decan-3-one.

Molecular Properties

Compound Name4-oxatricyclo[5.2.1.02,6]decan-3-one
PubChem CID4518867
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name4-oxatricyclo[5.2.1.02,6]decan-3-one
SMILESO=C1OCC2C3CCC(C3)C12
InChIInChI=1S/C9H12O2/c10-9-8-6-2-1-5(3-6)7(8)4-11-9/h5-8H,1-4H2
InChIKeyDGTBPTXOXUGLAH-UHFFFAOYSA-N
XLogP1.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-oxatricyclo[5.2.1.02,6]decan-3-one?
The IUPAC name of 4-oxatricyclo[5.2.1.02,6]decan-3-one (CID 4518867) is 4-oxatricyclo[5.2.1.02,6]decan-3-one.
What is the SMILES notation for 4-oxatricyclo[5.2.1.02,6]decan-3-one?
The canonical SMILES for 4-oxatricyclo[5.2.1.02,6]decan-3-one is O=C1OCC2C3CCC(C3)C12.
What is the InChIKey of 4-oxatricyclo[5.2.1.02,6]decan-3-one?
The InChIKey is DGTBPTXOXUGLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c10-9-8-6-2-1-5(3-6)7(8)4-11-9/h5-8H,1-4H2.
What are the key properties of 4-oxatricyclo[5.2.1.02,6]decan-3-one?
4-oxatricyclo[5.2.1.02,6]decan-3-one has a molecular weight of 152.19 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxatricyclo[5.2.1.02,6]decan-3-one is sourced from PubChem (CID 4518867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).