7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid

C8H10O5 — CID 22006009

IUPAC7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid
SMILESO=C(O)C1CC2OC2CC1C(=O)O
InChIInChI=1S/C8H10O5/c9-7(10)3-1-5-6(13-5)2-4(3)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)
InChIKeySDUZNEIVCAVWSH-UHFFFAOYSA-N
MW186.16 g/mol
LogP-0.05
Rot. Bonds2

About 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid

7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid (PubChem CID 22006009) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid
PubChem CID22006009
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid
SMILESO=C(O)C1CC2OC2CC1C(=O)O
InChIInChI=1S/C8H10O5/c9-7(10)3-1-5-6(13-5)2-4(3)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)
InChIKeySDUZNEIVCAVWSH-UHFFFAOYSA-N
XLogP-0.05
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid?
The IUPAC name of 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid (CID 22006009) is 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid.
What is the SMILES notation for 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid?
The canonical SMILES for 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid is O=C(O)C1CC2OC2CC1C(=O)O.
What is the InChIKey of 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid?
The InChIKey is SDUZNEIVCAVWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5/c9-7(10)3-1-5-6(13-5)2-4(3)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12).
What are the key properties of 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid?
7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid has a molecular weight of 186.16 g/mol, XLogP of -0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid is sourced from PubChem (CID 22006009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).