7a-methyl-4-tributylstannyl-6,7-dihydro-3H-2-benzofuran-1,5-dione

C21H36O3Sn — CID 11453843

IUPAC7a-methyl-4-tributylstannyl-6,7-dihydro-3H-2-benzofuran-1,5-dione
SMILESCCCC[Sn](CCCC)(CCCC)C1=C2COC(=O)C2(C)CCC1=O
InChIInChI=1S/C9H9O3.3C4H9.Sn/c1-9-3-2-7(10)4-6(9)5-12-8(9)11;3*1-3-4-2;/h2-3,5H2,1H3;3*1,3-4H2,2H3;
InChIKeyDEUXMPGPDAWAHL-UHFFFAOYSA-N
MW455.23 g/mol
LogP5.60
Rot. Bonds10

About 7a-methyl-4-tributylstannyl-6,7-dihydro-3H-2-benzofuran-1,5-dione

7a-methyl-4-tributylstannyl-6,7-dihydro-3H-2-benzofuran-1,5-dione (PubChem CID 11453843) has the molecular formula C21H36O3Sn and a molecular weight of 455.23 g/mol. Its IUPAC name is 7a-methyl-4-tributylstannyl-6,7-dihydro-3H-2-benzofuran-1,5-dione.

Molecular Properties

Compound Name7a-methyl-4-tributylstannyl-6,7-dihydro-3H-2-benzofuran-1,5-dione
PubChem CID11453843
Molecular FormulaC21H36O3Sn
Molecular Weight455.23 g/mol
Exact Mass456.17
IUPAC Name7a-methyl-4-tributylstannyl-6,7-dihydro-3H-2-benzofuran-1,5-dione
SMILESCCCC[Sn](CCCC)(CCCC)C1=C2COC(=O)C2(C)CCC1=O
InChIInChI=1S/C9H9O3.3C4H9.Sn/c1-9-3-2-7(10)4-6(9)5-12-8(9)11;3*1-3-4-2;/h2-3,5H2,1H3;3*1,3-4H2,2H3;
InChIKeyDEUXMPGPDAWAHL-UHFFFAOYSA-N
XLogP5.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.23
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7a-methyl-4-tributylstannyl-6,7-dihydro-3H-2-benzofuran-1,5-dione?
The IUPAC name of 7a-methyl-4-tributylstannyl-6,7-dihydro-3H-2-benzofuran-1,5-dione (CID 11453843) is 7a-methyl-4-tributylstannyl-6,7-dihydro-3H-2-benzofuran-1,5-dione.
What is the SMILES notation for 7a-methyl-4-tributylstannyl-6,7-dihydro-3H-2-benzofuran-1,5-dione?
The canonical SMILES for 7a-methyl-4-tributylstannyl-6,7-dihydro-3H-2-benzofuran-1,5-dione is CCCC[Sn](CCCC)(CCCC)C1=C2COC(=O)C2(C)CCC1=O.
What is the InChIKey of 7a-methyl-4-tributylstannyl-6,7-dihydro-3H-2-benzofuran-1,5-dione?
The InChIKey is DEUXMPGPDAWAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9O3.3C4H9.Sn/c1-9-3-2-7(10)4-6(9)5-12-8(9)11;3*1-3-4-2;/h2-3,5H2,1H3;3*1,3-4H2,2H3;.
What are the key properties of 7a-methyl-4-tributylstannyl-6,7-dihydro-3H-2-benzofuran-1,5-dione?
7a-methyl-4-tributylstannyl-6,7-dihydro-3H-2-benzofuran-1,5-dione has a molecular weight of 455.23 g/mol, XLogP of 5.60, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-4-tributylstannyl-6,7-dihydro-3H-2-benzofuran-1,5-dione is sourced from PubChem (CID 11453843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).