4,6-dimethyl-4-(4-methyl-2,5-dioxofuran-3-yl)-5,7a-dihydro-3aH-2-benzofuran-1,3-dione

C15H14O6 — CID 138477939

IUPAC4,6-dimethyl-4-(4-methyl-2,5-dioxofuran-3-yl)-5,7a-dihydro-3aH-2-benzofuran-1,3-dione
SMILESCC1=CC2C(=O)OC(=O)C2C(C)(C2=C(C)C(=O)OC2=O)C1
InChIInChI=1S/C15H14O6/c1-6-4-8-10(14(19)21-12(8)17)15(3,5-6)9-7(2)11(16)20-13(9)18/h4,8,10H,5H2,1-3H3
InChIKeyJMLVTZUYNZZNKJ-UHFFFAOYSA-N
MW290.27 g/mol
LogP1.06
Rot. Bonds1

About 4,6-dimethyl-4-(4-methyl-2,5-dioxofuran-3-yl)-5,7a-dihydro-3aH-2-benzofuran-1,3-dione

4,6-dimethyl-4-(4-methyl-2,5-dioxofuran-3-yl)-5,7a-dihydro-3aH-2-benzofuran-1,3-dione (PubChem CID 138477939) has the molecular formula C15H14O6 and a molecular weight of 290.27 g/mol. Its IUPAC name is 4,6-dimethyl-4-(4-methyl-2,5-dioxofuran-3-yl)-5,7a-dihydro-3aH-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4,6-dimethyl-4-(4-methyl-2,5-dioxofuran-3-yl)-5,7a-dihydro-3aH-2-benzofuran-1,3-dione
PubChem CID138477939
Molecular FormulaC15H14O6
Molecular Weight290.27 g/mol
Exact Mass290.08
IUPAC Name4,6-dimethyl-4-(4-methyl-2,5-dioxofuran-3-yl)-5,7a-dihydro-3aH-2-benzofuran-1,3-dione
SMILESCC1=CC2C(=O)OC(=O)C2C(C)(C2=C(C)C(=O)OC2=O)C1
InChIInChI=1S/C15H14O6/c1-6-4-8-10(14(19)21-12(8)17)15(3,5-6)9-7(2)11(16)20-13(9)18/h4,8,10H,5H2,1-3H3
InChIKeyJMLVTZUYNZZNKJ-UHFFFAOYSA-N
XLogP1.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4,6-dimethyl-4-(4-methyl-2,5-dioxofuran-3-yl)-5,7a-dihydro-3aH-2-benzofuran-1,3-dione?
The IUPAC name of 4,6-dimethyl-4-(4-methyl-2,5-dioxofuran-3-yl)-5,7a-dihydro-3aH-2-benzofuran-1,3-dione (CID 138477939) is 4,6-dimethyl-4-(4-methyl-2,5-dioxofuran-3-yl)-5,7a-dihydro-3aH-2-benzofuran-1,3-dione.
What is the SMILES notation for 4,6-dimethyl-4-(4-methyl-2,5-dioxofuran-3-yl)-5,7a-dihydro-3aH-2-benzofuran-1,3-dione?
The canonical SMILES for 4,6-dimethyl-4-(4-methyl-2,5-dioxofuran-3-yl)-5,7a-dihydro-3aH-2-benzofuran-1,3-dione is CC1=CC2C(=O)OC(=O)C2C(C)(C2=C(C)C(=O)OC2=O)C1.
What is the InChIKey of 4,6-dimethyl-4-(4-methyl-2,5-dioxofuran-3-yl)-5,7a-dihydro-3aH-2-benzofuran-1,3-dione?
The InChIKey is JMLVTZUYNZZNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O6/c1-6-4-8-10(14(19)21-12(8)17)15(3,5-6)9-7(2)11(16)20-13(9)18/h4,8,10H,5H2,1-3H3.
What are the key properties of 4,6-dimethyl-4-(4-methyl-2,5-dioxofuran-3-yl)-5,7a-dihydro-3aH-2-benzofuran-1,3-dione?
4,6-dimethyl-4-(4-methyl-2,5-dioxofuran-3-yl)-5,7a-dihydro-3aH-2-benzofuran-1,3-dione has a molecular weight of 290.27 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-4-(4-methyl-2,5-dioxofuran-3-yl)-5,7a-dihydro-3aH-2-benzofuran-1,3-dione is sourced from PubChem (CID 138477939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).