4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;ethane

C10H10O6 — CID 91091247

IUPAC4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;ethane
SMILESCC.O=C1OC(=O)C2C1C1C(=O)OC(=O)C21
InChIInChI=1S/C8H4O6.C2H6/c9-5-1-2(6(10)13-5)4-3(1)7(11)14-8(4)12;1-2/h1-4H;1-2H3
InChIKeyCGYJXMXEIYHACS-UHFFFAOYSA-N
MW226.18 g/mol
LogP-0.34
Rot. Bonds

About 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;ethane

4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;ethane (PubChem CID 91091247) has the molecular formula C10H10O6 and a molecular weight of 226.18 g/mol. Its IUPAC name is 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;ethane.

Molecular Properties

Compound Name4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;ethane
PubChem CID91091247
Molecular FormulaC10H10O6
Molecular Weight226.18 g/mol
Exact Mass226.05
IUPAC Name4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;ethane
SMILESCC.O=C1OC(=O)C2C1C1C(=O)OC(=O)C21
InChIInChI=1S/C8H4O6.C2H6/c9-5-1-2(6(10)13-5)4-3(1)7(11)14-8(4)12;1-2/h1-4H;1-2H3
InChIKeyCGYJXMXEIYHACS-UHFFFAOYSA-N
XLogP-0.34
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 5-0.34
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

1,2,3,4-Cyclobutanetetracarboxylic dianhydride
CID 107280
1,2,3,4-Tetramethyl-1,2,3,4-cyclobutanetetracarboxylic Dianhydride
CID 3480590
[3,3'-Bifuran]-2,2',5,5'-tetrone, tetrahydro-
CID 107298
meso-Butane-1,2,3,4-tetracarboxylic Dianhydride
CID 53384481
1,6-Difluoro-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 59302058
1,7-Difluoro-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 90695177
1,7-Difluoro-2,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 90703261
1-Fluoro-2-methyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 91282727
1-Fluoro-6-methyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 91333579
1-Fluoro-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 91533794
1-Methyl-6-(trifluoromethyl)-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 146820275
(3aR,3bS,6aR,6bS)-hexahydrocyclobuta[1,2-c:3,4-c']difuran-1(3H)-one
CID 155921377

Frequently Asked Questions

What is the IUPAC name of 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;ethane?
The IUPAC name of 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;ethane (CID 91091247) is 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;ethane.
What is the SMILES notation for 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;ethane?
The canonical SMILES for 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;ethane is CC.O=C1OC(=O)C2C1C1C(=O)OC(=O)C21.
What is the InChIKey of 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;ethane?
The InChIKey is CGYJXMXEIYHACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4O6.C2H6/c9-5-1-2(6(10)13-5)4-3(1)7(11)14-8(4)12;1-2/h1-4H;1-2H3.
What are the key properties of 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;ethane?
4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;ethane has a molecular weight of 226.18 g/mol, XLogP of -0.34, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;ethane is sourced from PubChem (CID 91091247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).