4,4a-dihydro-3H-isochromene-5,8-dione

C9H8O3 — CID 18932610

IUPAC4,4a-dihydro-3H-isochromene-5,8-dione
SMILESO=C1C=CC(=O)C2CCOC=C12
InChIInChI=1S/C9H8O3/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-2,5-6H,3-4H2
InChIKeyBVGSLBLMBYDMKO-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.61
Rot. Bonds

About 4,4a-dihydro-3H-isochromene-5,8-dione

4,4a-dihydro-3H-isochromene-5,8-dione (PubChem CID 18932610) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 4,4a-dihydro-3H-isochromene-5,8-dione.

Molecular Properties

Compound Name4,4a-dihydro-3H-isochromene-5,8-dione
PubChem CID18932610
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name4,4a-dihydro-3H-isochromene-5,8-dione
SMILESO=C1C=CC(=O)C2CCOC=C12
InChIInChI=1S/C9H8O3/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-2,5-6H,3-4H2
InChIKeyBVGSLBLMBYDMKO-UHFFFAOYSA-N
XLogP0.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4a-dihydro-3H-isochromene-5,8-dione?
The IUPAC name of 4,4a-dihydro-3H-isochromene-5,8-dione (CID 18932610) is 4,4a-dihydro-3H-isochromene-5,8-dione.
What is the SMILES notation for 4,4a-dihydro-3H-isochromene-5,8-dione?
The canonical SMILES for 4,4a-dihydro-3H-isochromene-5,8-dione is O=C1C=CC(=O)C2CCOC=C12.
What is the InChIKey of 4,4a-dihydro-3H-isochromene-5,8-dione?
The InChIKey is BVGSLBLMBYDMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-2,5-6H,3-4H2.
What are the key properties of 4,4a-dihydro-3H-isochromene-5,8-dione?
4,4a-dihydro-3H-isochromene-5,8-dione has a molecular weight of 164.16 g/mol, XLogP of 0.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a-dihydro-3H-isochromene-5,8-dione is sourced from PubChem (CID 18932610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).