3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone

C7H4O5 — CID 87268939

IUPAC3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone
SMILESO=C1CC(=O)C2C(=O)OC(=O)C12
InChIInChI=1S/C7H4O5/c8-2-1-3(9)5-4(2)6(10)12-7(5)11/h4-5H,1H2
InChIKeyIWJNFPRMGAVRKR-UHFFFAOYSA-N
MW168.10 g/mol
LogP-1.16
Rot. Bonds

About 3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone

3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone (PubChem CID 87268939) has the molecular formula C7H4O5 and a molecular weight of 168.10 g/mol. Its IUPAC name is 3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone.

Molecular Properties

Compound Name3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone
PubChem CID87268939
Molecular FormulaC7H4O5
Molecular Weight168.10 g/mol
Exact Mass168.01
IUPAC Name3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone
SMILESO=C1CC(=O)C2C(=O)OC(=O)C12
InChIInChI=1S/C7H4O5/c8-2-1-3(9)5-4(2)6(10)12-7(5)11/h4-5H,1H2
InChIKeyIWJNFPRMGAVRKR-UHFFFAOYSA-N
XLogP-1.16
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.10
LogP ≤ 5-1.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone?
The IUPAC name of 3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone (CID 87268939) is 3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone.
What is the SMILES notation for 3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone?
The canonical SMILES for 3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone is O=C1CC(=O)C2C(=O)OC(=O)C12.
What is the InChIKey of 3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone?
The InChIKey is IWJNFPRMGAVRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4O5/c8-2-1-3(9)5-4(2)6(10)12-7(5)11/h4-5H,1H2.
What are the key properties of 3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone?
3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone has a molecular weight of 168.10 g/mol, XLogP of -1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,6a-dihydrocyclopenta[c]furan-1,3,4,6-tetrone is sourced from PubChem (CID 87268939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).