(1R,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

C8H8O5 — CID 11062103

IUPAC(1R,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C8H8O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h1-6H,(H,9,10)(H,11,12)/t3-,4+,5-,6+
InChIKeyROWKCXLLOLDVIO-FBXFSONDSA-N
MW184.15 g/mol
LogP-0.27
Rot. Bonds2

About (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

(1R,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (PubChem CID 11062103) has the molecular formula C8H8O5 and a molecular weight of 184.15 g/mol. Its IUPAC name is (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
PubChem CID11062103
Molecular FormulaC8H8O5
Molecular Weight184.15 g/mol
Exact Mass184.04
IUPAC Name(1R,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C8H8O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h1-6H,(H,9,10)(H,11,12)/t3-,4+,5-,6+
InChIKeyROWKCXLLOLDVIO-FBXFSONDSA-N
XLogP-0.27
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 ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (CID 11062103) is (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is O=C(O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The InChIKey is ROWKCXLLOLDVIO-FBXFSONDSA-N. The full InChI is InChI=1S/C8H8O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h1-6H,(H,9,10)(H,11,12)/t3-,4+,5-,6+.
What are the key properties of (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
(1R,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid has a molecular weight of 184.15 g/mol, XLogP of -0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is sourced from PubChem (CID 11062103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).