6-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione

C13H12O6 — CID 123220505

IUPAC6-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione
SMILESCC1=C2C(=O)OC(=O)C2CCC1C1CC(=O)OC1=O
InChIInChI=1S/C13H12O6/c1-5-6(8-4-9(14)18-12(8)16)2-3-7-10(5)13(17)19-11(7)15/h6-8H,2-4H2,1H3
InChIKeyBFVGGZNVIMIDCA-UHFFFAOYSA-N
MW264.23 g/mol
LogP0.50
Rot. Bonds1

About 6-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione

6-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 123220505) has the molecular formula C13H12O6 and a molecular weight of 264.23 g/mol. Its IUPAC name is 6-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name6-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione
PubChem CID123220505
Molecular FormulaC13H12O6
Molecular Weight264.23 g/mol
Exact Mass264.06
IUPAC Name6-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione
SMILESCC1=C2C(=O)OC(=O)C2CCC1C1CC(=O)OC1=O
InChIInChI=1S/C13H12O6/c1-5-6(8-4-9(14)18-12(8)16)2-3-7-10(5)13(17)19-11(7)15/h6-8H,2-4H2,1H3
InChIKeyBFVGGZNVIMIDCA-UHFFFAOYSA-N
XLogP0.50
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione with MolForge

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Related Compounds

3-(1-methylpyrrolidin-2-yl)oxolane-2,5-dione
CID 11126925
3-(3-methylcyclohexyl)oxolane-2,5-dione
CID 87723584
(3aR,7aR)-5,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 98042897
5-methyl-4a,5,9,9a-tetrahydro-4H-pyrano[3,4-d]oxepine-1,3,6,8-tetrone
CID 146186634
3-(3-methylphenyl)oxolane-2,5-dione
CID 71683747
(1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone
CID 139050845
3-(2,4,6-trimethylphenyl)oxolane-2,5-dione
CID 82158604
(3R)-3-hydroxyoxolane-2,5-dione
CID 118327209
(3S)-3-(4-cyclopentylphenyl)oxolane-2,5-dione
CID 124547014
5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione
CID 159783590
(1S,2R,7S,8S)-4,10-dioxatricyclo[6.3.1.02,7]dodecane-3,5,9,11-tetrone
CID 98108671
5-hydroxy-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 88902926

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 6-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione (CID 123220505) is 6-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 6-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 6-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione is CC1=C2C(=O)OC(=O)C2CCC1C1CC(=O)OC1=O.
What is the InChIKey of 6-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is BFVGGZNVIMIDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O6/c1-5-6(8-4-9(14)18-12(8)16)2-3-7-10(5)13(17)19-11(7)15/h6-8H,2-4H2,1H3.
What are the key properties of 6-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione?
6-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 264.23 g/mol, XLogP of 0.50, 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)-7-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 123220505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).