7aH-cyclopenta[b]pyran-3,4-dione

C8H6O3 — CID 20534339

IUPAC7aH-cyclopenta[b]pyran-3,4-dione
SMILESO=C1COC2C=CC=C2C1=O
InChIInChI=1S/C8H6O3/c9-6-4-11-7-3-1-2-5(7)8(6)10/h1-3,7H,4H2
InChIKeyYIZAYMRJGVIBTP-UHFFFAOYSA-N
MW150.13 g/mol
LogP0.02
Rot. Bonds

About 7aH-cyclopenta[b]pyran-3,4-dione

7aH-cyclopenta[b]pyran-3,4-dione (PubChem CID 20534339) has the molecular formula C8H6O3 and a molecular weight of 150.13 g/mol. Its IUPAC name is 7aH-cyclopenta[b]pyran-3,4-dione.

Molecular Properties

Compound Name7aH-cyclopenta[b]pyran-3,4-dione
PubChem CID20534339
Molecular FormulaC8H6O3
Molecular Weight150.13 g/mol
Exact Mass150.03
IUPAC Name7aH-cyclopenta[b]pyran-3,4-dione
SMILESO=C1COC2C=CC=C2C1=O
InChIInChI=1S/C8H6O3/c9-6-4-11-7-3-1-2-5(7)8(6)10/h1-3,7H,4H2
InChIKeyYIZAYMRJGVIBTP-UHFFFAOYSA-N
XLogP0.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.13
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7aH-cyclopenta[b]pyran-3,4-dione?
The IUPAC name of 7aH-cyclopenta[b]pyran-3,4-dione (CID 20534339) is 7aH-cyclopenta[b]pyran-3,4-dione.
What is the SMILES notation for 7aH-cyclopenta[b]pyran-3,4-dione?
The canonical SMILES for 7aH-cyclopenta[b]pyran-3,4-dione is O=C1COC2C=CC=C2C1=O.
What is the InChIKey of 7aH-cyclopenta[b]pyran-3,4-dione?
The InChIKey is YIZAYMRJGVIBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3/c9-6-4-11-7-3-1-2-5(7)8(6)10/h1-3,7H,4H2.
What are the key properties of 7aH-cyclopenta[b]pyran-3,4-dione?
7aH-cyclopenta[b]pyran-3,4-dione has a molecular weight of 150.13 g/mol, XLogP of 0.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7aH-cyclopenta[b]pyran-3,4-dione is sourced from PubChem (CID 20534339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).