1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione

C12H14O5 — CID 130312695

IUPAC1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione
SMILESCC12COC(=O)C1(C)C1(C)C(=O)OC(=O)C21C
InChIInChI=1S/C12H14O5/c1-9-5-16-6(13)10(9,2)12(4)8(15)17-7(14)11(9,12)3/h5H2,1-4H3
InChIKeyLYMGFLLAMKGWCE-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.67
Rot. Bonds

About 1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione

1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione (PubChem CID 130312695) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione.

Molecular Properties

Compound Name1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione
PubChem CID130312695
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione
SMILESCC12COC(=O)C1(C)C1(C)C(=O)OC(=O)C21C
InChIInChI=1S/C12H14O5/c1-9-5-16-6(13)10(9,2)12(4)8(15)17-7(14)11(9,12)3/h5H2,1-4H3
InChIKeyLYMGFLLAMKGWCE-UHFFFAOYSA-N
XLogP0.67
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione?
The IUPAC name of 1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione (CID 130312695) is 1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione.
What is the SMILES notation for 1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione?
The canonical SMILES for 1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione is CC12COC(=O)C1(C)C1(C)C(=O)OC(=O)C21C.
What is the InChIKey of 1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione?
The InChIKey is LYMGFLLAMKGWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-9-5-16-6(13)10(9,2)12(4)8(15)17-7(14)11(9,12)3/h5H2,1-4H3.
What are the key properties of 1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione?
1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione has a molecular weight of 238.24 g/mol, XLogP of 0.67, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione is sourced from PubChem (CID 130312695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).