1,7-dimethyl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C12H14O3 — CID 135209924

IUPAC1,7-dimethyl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCC12C=CC(C)(CC1)C1C(=O)OC(=O)C12
InChIInChI=1S/C12H14O3/c1-11-3-5-12(2,6-4-11)8-7(11)9(13)15-10(8)14/h3,5,7-8H,4,6H2,1-2H3
InChIKeyRKKFMSPNNIALQW-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.68
Rot. Bonds

About 1,7-dimethyl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

1,7-dimethyl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 135209924) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 1,7-dimethyl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name1,7-dimethyl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID135209924
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name1,7-dimethyl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCC12C=CC(C)(CC1)C1C(=O)OC(=O)C12
InChIInChI=1S/C12H14O3/c1-11-3-5-12(2,6-4-11)8-7(11)9(13)15-10(8)14/h3,5,7-8H,4,6H2,1-2H3
InChIKeyRKKFMSPNNIALQW-UHFFFAOYSA-N
XLogP1.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,6R,7S)-1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 101328296
(1S)-1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135209878
1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one
CID 23594284
7,7-dimethyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione
CID 87977760
(6S)-4-oxatetracyclo[5.2.1.11,7.02,6]undecane-3,5-dione
CID 163649355
1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 15180746
1,4,7-trimethylbicyclo[2.2.1]hept-2-ene
CID 123899625
(1R,2S,6S,7S)-4-hydroxy-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98125465
(1R,2R,6R,7R)-4-hydroxy-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 124911215
(1R,2S,6S,7R)-1,4-dimethyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11905420
1,4-dimethyl-5,10-dioxatricyclo[5.3.0.04,8]decane-6,9-dione
CID 3076047
(2S,6R,8S,12R)-1,14-dimethyl-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 97295744

Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 1,7-dimethyl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 135209924) is 1,7-dimethyl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 1,7-dimethyl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 1,7-dimethyl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is CC12C=CC(C)(CC1)C1C(=O)OC(=O)C12.
What is the InChIKey of 1,7-dimethyl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is RKKFMSPNNIALQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-11-3-5-12(2,6-4-11)8-7(11)9(13)15-10(8)14/h3,5,7-8H,4,6H2,1-2H3.
What are the key properties of 1,7-dimethyl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
1,7-dimethyl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 206.24 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 135209924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).