Disodium (endo,endo)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C8H8NaO5 — CID 156594023

IUPAC—
SMILESO=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1O2.[Na]
InChIInChI=1S/C8H8O5.Na/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-;
InChIKeyQLRKQUVDFYNCOJ-VWBBGUAESA-N
MW207.14 g/mol
LogP-0.66
Rot. Bonds2

About Disodium (endo,endo)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

Disodium (endo,endo)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 156594023) has the molecular formula C8H8NaO5 and a molecular weight of 207.14 g/mol.

Molecular Properties

Compound NameDisodium (endo,endo)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID156594023
Molecular FormulaC8H8NaO5
Molecular Weight207.14 g/mol
Exact Mass207.03
IUPAC Name—
SMILESO=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1O2.[Na]
InChIInChI=1S/C8H8O5.Na/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-;
InChIKeyQLRKQUVDFYNCOJ-VWBBGUAESA-N
XLogP-0.66
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.14
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;(1S,4R)-3-carbamoyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 166639964
(1R,2S,3S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124579379
3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 549409
(2S,3R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride
CID 171689587
(1S,2S,3R,4R)-3-(cyclopentylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100725957
(1R,2R,3S,4R)-3-(azepane-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124712441
(1S,2R,3R,4R)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51410943
3-(cyclopentylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3529254
(1R,2S,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25431583
(1R,2S,3S,4R)-3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124713500
(1R,2R,3S,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6713618
3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3151273

Frequently Asked Questions

What is the IUPAC name of Disodium (endo,endo)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of Disodium (endo,endo)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 156594023) is not available.
What is the SMILES notation for Disodium (endo,endo)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for Disodium (endo,endo)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1O2.[Na].
What is the InChIKey of Disodium (endo,endo)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is QLRKQUVDFYNCOJ-VWBBGUAESA-N. The full InChI is InChI=1S/C8H8O5.Na/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 Disodium (endo,endo)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
Disodium (endo,endo)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 207.14 g/mol, XLogP of -0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Disodium (endo,endo)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 156594023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).