7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate

C8H8O5-2 — CID 22006008

IUPAC7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
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)/p-2
InChIKeySDUZNEIVCAVWSH-UHFFFAOYSA-L
MW184.15 g/mol
LogP-2.72
Rot. Bonds2

About 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate

7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate (PubChem CID 22006008) has the molecular formula C8H8O5-2 and a molecular weight of 184.15 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
PubChem CID22006008
Molecular FormulaC8H8O5-2
Molecular Weight184.15 g/mol
Exact Mass184.04
IUPAC Name7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
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)/p-2
InChIKeySDUZNEIVCAVWSH-UHFFFAOYSA-L
XLogP-2.72
TPSA92.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-2.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-dicarboxylate?
The IUPAC name of 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate (CID 22006008) is 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate.
What is the SMILES notation for 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The canonical SMILES for 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate is O=C([O-])C1CC2OC2CC1C(=O)[O-].
What is the InChIKey of 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The InChIKey is SDUZNEIVCAVWSH-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate has a molecular weight of 184.15 g/mol, XLogP of -2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate is sourced from PubChem (CID 22006008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).