6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione

C13H8O6 — CID 20593140

IUPAC6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione
SMILESCc1cc(C2CC(=O)OC2=O)cc2c1C(=O)OC2=O
InChIInChI=1S/C13H8O6/c1-5-2-6(7-4-9(14)18-11(7)15)3-8-10(5)13(17)19-12(8)16/h2-3,7H,4H2,1H3
InChIKeyNHPWJDMDXPLXAA-UHFFFAOYSA-N
MW260.20 g/mol
LogP0.86
Rot. Bonds1

About 6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione

6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione (PubChem CID 20593140) has the molecular formula C13H8O6 and a molecular weight of 260.20 g/mol. Its IUPAC name is 6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione
PubChem CID20593140
Molecular FormulaC13H8O6
Molecular Weight260.20 g/mol
Exact Mass260.03
IUPAC Name6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione
SMILESCc1cc(C2CC(=O)OC2=O)cc2c1C(=O)OC2=O
InChIInChI=1S/C13H8O6/c1-5-2-6(7-4-9(14)18-11(7)15)3-8-10(5)13(17)19-12(8)16/h2-3,7H,4H2,1H3
InChIKeyNHPWJDMDXPLXAA-UHFFFAOYSA-N
XLogP0.86
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-3-methylphenyl)oxolane-2,5-dione
CID 82487779
3-(3-methylphenyl)oxolane-2,5-dione
CID 71683747
3-(2,4,6-trimethylphenyl)oxolane-2,5-dione
CID 82158604
(3S)-3-(3-methoxyphenyl)oxolane-2,5-dione
CID 98232209
(4R)-5,6,7,8-tetramethyl-4-(3,4,5-trimethylphenyl)-3,4-dihydrochromen-2-one
CID 170409783
(4S)-5,6,7,8-tetramethyl-4-(3,4,5-trimethylphenyl)-3,4-dihydrochromen-2-one
CID 170409781
(3S)-3-(4-cyclopentylphenyl)oxolane-2,5-dione
CID 124547014
3-[3-(trifluoromethoxy)phenyl]oxolane-2,5-dione
CID 144594368
[4-[(3S)-2,5-dioxooxolan-3-yl]phenyl] acetate
CID 98078095
(4R)-4-(4-hydroxy-3,5-dimethylphenyl)-6-methyl-3,4-dihydrochromen-2-one
CID 139189482
(3S)-3-[(1E,5E,9Z)-6,9-bis[(3S)-2,5-dioxooxolan-3-yl]cyclododeca-1,5,9-trien-1-yl]oxolane-2,5-dione
CID 98526338
5,8-dimethyl-4-phenyl-3,4-dihydrochromen-2-one
CID 102288918

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione?
The IUPAC name of 6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione (CID 20593140) is 6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione.
What is the SMILES notation for 6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione?
The canonical SMILES for 6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione is Cc1cc(C2CC(=O)OC2=O)cc2c1C(=O)OC2=O.
What is the InChIKey of 6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione?
The InChIKey is NHPWJDMDXPLXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O6/c1-5-2-6(7-4-9(14)18-11(7)15)3-8-10(5)13(17)19-12(8)16/h2-3,7H,4H2,1H3.
What are the key properties of 6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione?
6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione has a molecular weight of 260.20 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione is sourced from PubChem (CID 20593140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).