2-benzofuran-1,3-dione;ethane;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione

C24H22O6 — CID 167655999

IUPAC2-benzofuran-1,3-dione;ethane;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
SMILESCC.CC.O=C1OC(=O)c2cccc3cccc1c23.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C12H6O3.C8H4O3.2C2H6/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(14)15-11;9-7-5-3-1-2-4-6(5)8(10)11-7;2*1-2/h1-6H;1-4H;2*1-2H3
InChIKeyRGPGYCBYNUEXRH-UHFFFAOYSA-N
MW406.43 g/mol
LogP5.20
Rot. Bonds

About 2-benzofuran-1,3-dione;ethane;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione

2-benzofuran-1,3-dione;ethane;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione (PubChem CID 167655999) has the molecular formula C24H22O6 and a molecular weight of 406.43 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione;ethane;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione.

Molecular Properties

Compound Name2-benzofuran-1,3-dione;ethane;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
PubChem CID167655999
Molecular FormulaC24H22O6
Molecular Weight406.43 g/mol
Exact Mass406.14
IUPAC Name2-benzofuran-1,3-dione;ethane;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
SMILESCC.CC.O=C1OC(=O)c2cccc3cccc1c23.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C12H6O3.C8H4O3.2C2H6/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(14)15-11;9-7-5-3-1-2-4-6(5)8(10)11-7;2*1-2/h1-6H;1-4H;2*1-2H3
InChIKeyRGPGYCBYNUEXRH-UHFFFAOYSA-N
XLogP5.20
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.43
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-benzofuran-1,3-dione;ethane;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione with MolForge

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Related Compounds

bis(2-benzofuran-1,3-dione);ethane
CID 143680396
2-benzofuran-1,3-dione;ethane;molecular iodine
CID 160781594
2-benzofuran-1,3-dione
CID 123741998
2-benzofuran-1,3-dione
CID 163894732
2-benzofuran-1,3-dione;ethane;propane
CID 91608967
benzene;2-benzofuran-1,3-dione;ethane;propane
CID 158385205
2-benzofuran-1,3-dione;ethane;methane;propane
CID 159420512
benzo[a]phenalen-7-one;ethane
CID 90765972
benzene;bis(2-benzofuran-1,3-dione);propane
CID 157076955
fluoranthene
CID 139203734
benzo[k]fluoranthene;ethane
CID 142369852
azane;2-benzofuran-1,3-dione;butane
CID 173276940

Frequently Asked Questions

What is the IUPAC name of 2-benzofuran-1,3-dione;ethane;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The IUPAC name of 2-benzofuran-1,3-dione;ethane;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione (CID 167655999) is 2-benzofuran-1,3-dione;ethane;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione.
What is the SMILES notation for 2-benzofuran-1,3-dione;ethane;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The canonical SMILES for 2-benzofuran-1,3-dione;ethane;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione is CC.CC.O=C1OC(=O)c2cccc3cccc1c23.O=C1OC(=O)c2ccccc21.
What is the InChIKey of 2-benzofuran-1,3-dione;ethane;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The InChIKey is RGPGYCBYNUEXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6O3.C8H4O3.2C2H6/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(14)15-11;9-7-5-3-1-2-4-6(5)8(10)11-7;2*1-2/h1-6H;1-4H;2*1-2H3.
What are the key properties of 2-benzofuran-1,3-dione;ethane;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
2-benzofuran-1,3-dione;ethane;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione has a molecular weight of 406.43 g/mol, XLogP of 5.20, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzofuran-1,3-dione;ethane;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione is sourced from PubChem (CID 167655999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).