3-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C13H12O3 — CID 117275036

IUPAC3-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(O2)C1c1ccccc1
InChIInChI=1S/C13H12O3/c14-13(15)12-10-7-6-9(16-10)11(12)8-4-2-1-3-5-8/h1-7,9-12H,(H,14,15)
InChIKeyHZBARSFRAWORBR-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.81
Rot. Bonds2

About 3-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 117275036) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID117275036
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name3-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(O2)C1c1ccccc1
InChIInChI=1S/C13H12O3/c14-13(15)12-10-7-6-9(16-10)11(12)8-4-2-1-3-5-8/h1-7,9-12H,(H,14,15)
InChIKeyHZBARSFRAWORBR-UHFFFAOYSA-N
XLogP1.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Disodium (endo,endo)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 156594023
(1S,2R,3S,4R)-3-(benzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869079
(1S,2R,3R,4R)-3-(benzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869081
(1R,2R,3S,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6713618
(1R,2S,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25431583
(1R,2R,3S,4S)-3-phenyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 160553731
2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 83481885
3-(benzhydrylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17386444
3-(dibenzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4162976
(1S,2R,3S,4R)-3-(benzhydrylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51414867
(1S,2R,3S,4R)-3-phenylmethoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11288818
(1S,2R,3R,4R)-3-[(2-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869104

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 117275036) is 3-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(O2)C1c1ccccc1.
What is the InChIKey of 3-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is HZBARSFRAWORBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c14-13(15)12-10-7-6-9(16-10)11(12)8-4-2-1-3-5-8/h1-7,9-12H,(H,14,15).
What are the key properties of 3-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 216.24 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 117275036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).