4a,5,8,8a-tetrahydroisochromene-1,4-dione

C9H10O3 — CID 142226215

IUPAC4a,5,8,8a-tetrahydroisochromene-1,4-dione
SMILESO=C1COC(=O)C2CC=CCC12
InChIInChI=1S/C9H10O3/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-2,6-7H,3-5H2
InChIKeyDEKSDCCSVKCGIF-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.69
Rot. Bonds

About 4a,5,8,8a-tetrahydroisochromene-1,4-dione

4a,5,8,8a-tetrahydroisochromene-1,4-dione (PubChem CID 142226215) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 4a,5,8,8a-tetrahydroisochromene-1,4-dione.

Molecular Properties

Compound Name4a,5,8,8a-tetrahydroisochromene-1,4-dione
PubChem CID142226215
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name4a,5,8,8a-tetrahydroisochromene-1,4-dione
SMILESO=C1COC(=O)C2CC=CCC12
InChIInChI=1S/C9H10O3/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-2,6-7H,3-5H2
InChIKeyDEKSDCCSVKCGIF-UHFFFAOYSA-N
XLogP0.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 102183445
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3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione;ethane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
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Frequently Asked Questions

What is the IUPAC name of 4a,5,8,8a-tetrahydroisochromene-1,4-dione?
The IUPAC name of 4a,5,8,8a-tetrahydroisochromene-1,4-dione (CID 142226215) is 4a,5,8,8a-tetrahydroisochromene-1,4-dione.
What is the SMILES notation for 4a,5,8,8a-tetrahydroisochromene-1,4-dione?
The canonical SMILES for 4a,5,8,8a-tetrahydroisochromene-1,4-dione is O=C1COC(=O)C2CC=CCC12.
What is the InChIKey of 4a,5,8,8a-tetrahydroisochromene-1,4-dione?
The InChIKey is DEKSDCCSVKCGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-2,6-7H,3-5H2.
What are the key properties of 4a,5,8,8a-tetrahydroisochromene-1,4-dione?
4a,5,8,8a-tetrahydroisochromene-1,4-dione has a molecular weight of 166.18 g/mol, XLogP of 0.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5,8,8a-tetrahydroisochromene-1,4-dione is sourced from PubChem (CID 142226215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).