(1S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-5,6-dicarboxylic acid

C8H8O5 — CID 122583443

IUPAC(1S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-5,6-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)[C@@H]2C[C@H]1CO2
InChIInChI=1S/C8H8O5/c9-7(10)5-3-1-4(13-2-3)6(5)8(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
InChIKeyWKFNFNNMRHGDHM-IMJSIDKUSA-N
MW184.15 g/mol
LogP-0.13
Rot. Bonds2

About (1S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-5,6-dicarboxylic acid

(1S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-5,6-dicarboxylic acid (PubChem CID 122583443) has the molecular formula C8H8O5 and a molecular weight of 184.15 g/mol. Its IUPAC name is (1S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-5,6-dicarboxylic acid.

Molecular Properties

Compound Name(1S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-5,6-dicarboxylic acid
PubChem CID122583443
Molecular FormulaC8H8O5
Molecular Weight184.15 g/mol
Exact Mass184.04
IUPAC Name(1S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-5,6-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)[C@@H]2C[C@H]1CO2
InChIInChI=1S/C8H8O5/c9-7(10)5-3-1-4(13-2-3)6(5)8(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
InChIKeyWKFNFNNMRHGDHM-IMJSIDKUSA-N
XLogP-0.13
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-5,6-dicarboxylic acid?
The IUPAC name of (1S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-5,6-dicarboxylic acid (CID 122583443) is (1S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-5,6-dicarboxylic acid.
What is the SMILES notation for (1S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-5,6-dicarboxylic acid?
The canonical SMILES for (1S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-5,6-dicarboxylic acid is O=C(O)C1=C(C(=O)O)[C@@H]2C[C@H]1CO2.
What is the InChIKey of (1S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-5,6-dicarboxylic acid?
The InChIKey is WKFNFNNMRHGDHM-IMJSIDKUSA-N. The full InChI is InChI=1S/C8H8O5/c9-7(10)5-3-1-4(13-2-3)6(5)8(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1.
What are the key properties of (1S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-5,6-dicarboxylic acid?
(1S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-5,6-dicarboxylic acid has a molecular weight of 184.15 g/mol, XLogP of -0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-oxabicyclo[2.2.1]hept-5-ene-5,6-dicarboxylic acid is sourced from PubChem (CID 122583443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).