(1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C7H8O3 — CID 11890825

IUPAC(1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C7H8O3/c8-7(9)5-3-4-1-2-6(5)10-4/h1-2,4-6H,3H2,(H,8,9)/t4-,5+,6+/m0/s1
InChIKeyHLZLZWREBWOZCZ-KVQBGUIXSA-N
MW140.14 g/mol
LogP0.41
Rot. Bonds1

About (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 11890825) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID11890825
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name(1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C7H8O3/c8-7(9)5-3-4-1-2-6(5)10-4/h1-2,4-6H,3H2,(H,8,9)/t4-,5+,6+/m0/s1
InChIKeyHLZLZWREBWOZCZ-KVQBGUIXSA-N
XLogP0.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 11890825) is (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H]2C=C[C@H]1O2.
What is the InChIKey of (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is HLZLZWREBWOZCZ-KVQBGUIXSA-N. The full InChI is InChI=1S/C7H8O3/c8-7(9)5-3-4-1-2-6(5)10-4/h1-2,4-6H,3H2,(H,8,9)/t4-,5+,6+/m0/s1.
What are the key properties of (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 140.14 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 11890825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).