3-(3-carboxy-7-oxabicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-3-ene-2-carboxylic acid

C16H14O9 — CID 87744231

IUPAC3-(3-carboxy-7-oxabicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-3-ene-2-carboxylic acid
SMILESO=C(OC(=O)C1=C2CCC(O2)C1C(=O)O)C1=C2CCC(O2)C1C(=O)O
InChIInChI=1S/C16H14O9/c17-13(18)9-5-1-3-7(23-5)11(9)15(21)25-16(22)12-8-4-2-6(24-8)10(12)14(19)20/h5-6,9-10H,1-4H2,(H,17,18)(H,19,20)
InChIKeyDQDRKULDSURHMJ-UHFFFAOYSA-N
MW350.28 g/mol
LogP0.35
Rot. Bonds4

About 3-(3-carboxy-7-oxabicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-3-ene-2-carboxylic acid

3-(3-carboxy-7-oxabicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-3-ene-2-carboxylic acid (PubChem CID 87744231) has the molecular formula C16H14O9 and a molecular weight of 350.28 g/mol. Its IUPAC name is 3-(3-carboxy-7-oxabicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-3-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-carboxy-7-oxabicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-3-ene-2-carboxylic acid
PubChem CID87744231
Molecular FormulaC16H14O9
Molecular Weight350.28 g/mol
Exact Mass350.06
IUPAC Name3-(3-carboxy-7-oxabicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-3-ene-2-carboxylic acid
SMILESO=C(OC(=O)C1=C2CCC(O2)C1C(=O)O)C1=C2CCC(O2)C1C(=O)O
InChIInChI=1S/C16H14O9/c17-13(18)9-5-1-3-7(23-5)11(9)15(21)25-16(22)12-8-4-2-6(24-8)10(12)14(19)20/h5-6,9-10H,1-4H2,(H,17,18)(H,19,20)
InChIKeyDQDRKULDSURHMJ-UHFFFAOYSA-N
XLogP0.35
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-carboxy-7-oxabicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-3-ene-2-carboxylic acid?
The IUPAC name of 3-(3-carboxy-7-oxabicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-3-ene-2-carboxylic acid (CID 87744231) is 3-(3-carboxy-7-oxabicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-3-ene-2-carboxylic acid.
What is the SMILES notation for 3-(3-carboxy-7-oxabicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-3-ene-2-carboxylic acid?
The canonical SMILES for 3-(3-carboxy-7-oxabicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-3-ene-2-carboxylic acid is O=C(OC(=O)C1=C2CCC(O2)C1C(=O)O)C1=C2CCC(O2)C1C(=O)O.
What is the InChIKey of 3-(3-carboxy-7-oxabicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-3-ene-2-carboxylic acid?
The InChIKey is DQDRKULDSURHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O9/c17-13(18)9-5-1-3-7(23-5)11(9)15(21)25-16(22)12-8-4-2-6(24-8)10(12)14(19)20/h5-6,9-10H,1-4H2,(H,17,18)(H,19,20).
What are the key properties of 3-(3-carboxy-7-oxabicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-3-ene-2-carboxylic acid?
3-(3-carboxy-7-oxabicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-3-ene-2-carboxylic acid has a molecular weight of 350.28 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carboxy-7-oxabicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]hept-3-ene-2-carboxylic acid is sourced from PubChem (CID 87744231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).