3a,4,6,6a-tetrahydrocyclopenta[c]furan-1,3,5-trione

C7H6O4 — CID 22660457

IUPAC3a,4,6,6a-tetrahydrocyclopenta[c]furan-1,3,5-trione
SMILESO=C1CC2C(=O)OC(=O)C2C1
InChIInChI=1S/C7H6O4/c8-3-1-4-5(2-3)7(10)11-6(4)9/h4-5H,1-2H2
InChIKeyFFLVRYHCHDGDPK-UHFFFAOYSA-N
MW154.12 g/mol
LogP-0.33
Rot. Bonds

About 3a,4,6,6a-tetrahydrocyclopenta[c]furan-1,3,5-trione

3a,4,6,6a-tetrahydrocyclopenta[c]furan-1,3,5-trione (PubChem CID 22660457) has the molecular formula C7H6O4 and a molecular weight of 154.12 g/mol. Its IUPAC name is 3a,4,6,6a-tetrahydrocyclopenta[c]furan-1,3,5-trione.

Molecular Properties

Compound Name3a,4,6,6a-tetrahydrocyclopenta[c]furan-1,3,5-trione
PubChem CID22660457
Molecular FormulaC7H6O4
Molecular Weight154.12 g/mol
Exact Mass154.03
IUPAC Name3a,4,6,6a-tetrahydrocyclopenta[c]furan-1,3,5-trione
SMILESO=C1CC2C(=O)OC(=O)C2C1
InChIInChI=1S/C7H6O4/c8-3-1-4-5(2-3)7(10)11-6(4)9/h4-5H,1-2H2
InChIKeyFFLVRYHCHDGDPK-UHFFFAOYSA-N
XLogP-0.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,4,6,6a-tetrahydrocyclopenta[c]furan-1,3,5-trione?
The IUPAC name of 3a,4,6,6a-tetrahydrocyclopenta[c]furan-1,3,5-trione (CID 22660457) is 3a,4,6,6a-tetrahydrocyclopenta[c]furan-1,3,5-trione.
What is the SMILES notation for 3a,4,6,6a-tetrahydrocyclopenta[c]furan-1,3,5-trione?
The canonical SMILES for 3a,4,6,6a-tetrahydrocyclopenta[c]furan-1,3,5-trione is O=C1CC2C(=O)OC(=O)C2C1.
What is the InChIKey of 3a,4,6,6a-tetrahydrocyclopenta[c]furan-1,3,5-trione?
The InChIKey is FFLVRYHCHDGDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4/c8-3-1-4-5(2-3)7(10)11-6(4)9/h4-5H,1-2H2.
What are the key properties of 3a,4,6,6a-tetrahydrocyclopenta[c]furan-1,3,5-trione?
3a,4,6,6a-tetrahydrocyclopenta[c]furan-1,3,5-trione has a molecular weight of 154.12 g/mol, XLogP of -0.33, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,6,6a-tetrahydrocyclopenta[c]furan-1,3,5-trione is sourced from PubChem (CID 22660457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).