3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;toluene

C15H16O3 — CID 159007944

IUPAC3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;toluene
SMILESCc1ccccc1.O=C1OC(=O)C2CCC=CC12
InChIInChI=1S/C8H8O3.C7H8/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-7-5-3-2-4-6-7/h1,3,5-6H,2,4H2;2-6H,1H3
InChIKeyJSDPBSDABNICNR-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.65
Rot. Bonds

About 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;toluene

3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;toluene (PubChem CID 159007944) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;toluene.

Molecular Properties

Compound Name3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;toluene
PubChem CID159007944
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;toluene
SMILESCc1ccccc1.O=C1OC(=O)C2CCC=CC12
InChIInChI=1S/C8H8O3.C7H8/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-7-5-3-2-4-6-7/h1,3,5-6H,2,4H2;2-6H,1H3
InChIKeyJSDPBSDABNICNR-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;toluene?
The IUPAC name of 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;toluene (CID 159007944) is 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;toluene.
What is the SMILES notation for 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;toluene?
The canonical SMILES for 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;toluene is Cc1ccccc1.O=C1OC(=O)C2CCC=CC12.
What is the InChIKey of 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;toluene?
The InChIKey is JSDPBSDABNICNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3.C7H8/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-7-5-3-2-4-6-7/h1,3,5-6H,2,4H2;2-6H,1H3.
What are the key properties of 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;toluene?
3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;toluene has a molecular weight of 244.29 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;toluene is sourced from PubChem (CID 159007944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).