3,9-dioxatricyclo[5.4.1.01,5]dodecane-2,4,8,10-tetrone

C10H8O6 — CID 91213258

IUPAC3,9-dioxatricyclo[5.4.1.01,5]dodecane-2,4,8,10-tetrone
SMILESO=C1CC23CC(CC2C(=O)OC3=O)C(=O)O1
InChIInChI=1S/C10H8O6/c11-6-3-10-2-4(7(12)15-6)1-5(10)8(13)16-9(10)14/h4-5H,1-3H2
InChIKeyHDEGGCSXGKSUAT-UHFFFAOYSA-N
MW224.17 g/mol
LogP-0.44
Rot. Bonds

About 3,9-dioxatricyclo[5.4.1.01,5]dodecane-2,4,8,10-tetrone

3,9-dioxatricyclo[5.4.1.01,5]dodecane-2,4,8,10-tetrone (PubChem CID 91213258) has the molecular formula C10H8O6 and a molecular weight of 224.17 g/mol. Its IUPAC name is 3,9-dioxatricyclo[5.4.1.01,5]dodecane-2,4,8,10-tetrone.

Molecular Properties

Compound Name3,9-dioxatricyclo[5.4.1.01,5]dodecane-2,4,8,10-tetrone
PubChem CID91213258
Molecular FormulaC10H8O6
Molecular Weight224.17 g/mol
Exact Mass224.03
IUPAC Name3,9-dioxatricyclo[5.4.1.01,5]dodecane-2,4,8,10-tetrone
SMILESO=C1CC23CC(CC2C(=O)OC3=O)C(=O)O1
InChIInChI=1S/C10H8O6/c11-6-3-10-2-4(7(12)15-6)1-5(10)8(13)16-9(10)14/h4-5H,1-3H2
InChIKeyHDEGGCSXGKSUAT-UHFFFAOYSA-N
XLogP-0.44
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 5-0.44
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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Frequently Asked Questions

What is the IUPAC name of 3,9-dioxatricyclo[5.4.1.01,5]dodecane-2,4,8,10-tetrone?
The IUPAC name of 3,9-dioxatricyclo[5.4.1.01,5]dodecane-2,4,8,10-tetrone (CID 91213258) is 3,9-dioxatricyclo[5.4.1.01,5]dodecane-2,4,8,10-tetrone.
What is the SMILES notation for 3,9-dioxatricyclo[5.4.1.01,5]dodecane-2,4,8,10-tetrone?
The canonical SMILES for 3,9-dioxatricyclo[5.4.1.01,5]dodecane-2,4,8,10-tetrone is O=C1CC23CC(CC2C(=O)OC3=O)C(=O)O1.
What is the InChIKey of 3,9-dioxatricyclo[5.4.1.01,5]dodecane-2,4,8,10-tetrone?
The InChIKey is HDEGGCSXGKSUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O6/c11-6-3-10-2-4(7(12)15-6)1-5(10)8(13)16-9(10)14/h4-5H,1-3H2.
What are the key properties of 3,9-dioxatricyclo[5.4.1.01,5]dodecane-2,4,8,10-tetrone?
3,9-dioxatricyclo[5.4.1.01,5]dodecane-2,4,8,10-tetrone has a molecular weight of 224.17 g/mol, XLogP of -0.44, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dioxatricyclo[5.4.1.01,5]dodecane-2,4,8,10-tetrone is sourced from PubChem (CID 91213258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).