4-phenyl-2-oxabicyclo[2.2.1]heptan-3-one

C12H12O2 — CID 659404

IUPAC4-phenyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESO=C1OC2CCC1(c1ccccc1)C2
InChIInChI=1S/C12H12O2/c13-11-12(7-6-10(8-12)14-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyVZSCGZPJICUTHS-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.03
Rot. Bonds1

About 4-phenyl-2-oxabicyclo[2.2.1]heptan-3-one

4-phenyl-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 659404) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 4-phenyl-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name4-phenyl-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID659404
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name4-phenyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESO=C1OC2CCC1(c1ccccc1)C2
InChIInChI=1S/C12H12O2/c13-11-12(7-6-10(8-12)14-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyVZSCGZPJICUTHS-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 4-phenyl-2-oxabicyclo[2.2.1]heptan-3-one (CID 659404) is 4-phenyl-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 4-phenyl-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 4-phenyl-2-oxabicyclo[2.2.1]heptan-3-one is O=C1OC2CCC1(c1ccccc1)C2.
What is the InChIKey of 4-phenyl-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is VZSCGZPJICUTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c13-11-12(7-6-10(8-12)14-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of 4-phenyl-2-oxabicyclo[2.2.1]heptan-3-one?
4-phenyl-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 188.23 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 659404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).