(1R,4S,7R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-dione

C12H16O3 — CID 134831090

IUPAC(1R,4S,7R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-dione
SMILESCC12C(=O)[C@H]3CC[C@]1(C)CC[C@@H]2OC3=O
InChIInChI=1S/C12H16O3/c1-11-5-3-7-9(13)12(11,2)8(4-6-11)15-10(7)14/h7-8H,3-6H2,1-2H3/t7-,8+,11-,12?/m1/s1
InChIKeyWCGUPZKUTXYGIA-WLUIGTKTSA-N
MW208.26 g/mol
LogP1.70
Rot. Bonds

About (1R,4S,7R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-dione

(1R,4S,7R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-dione (PubChem CID 134831090) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1R,4S,7R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-dione.

Molecular Properties

Compound Name(1R,4S,7R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-dione
PubChem CID134831090
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(1R,4S,7R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-dione
SMILESCC12C(=O)[C@H]3CC[C@]1(C)CC[C@@H]2OC3=O
InChIInChI=1S/C12H16O3/c1-11-5-3-7-9(13)12(11,2)8(4-6-11)15-10(7)14/h7-8H,3-6H2,1-2H3/t7-,8+,11-,12?/m1/s1
InChIKeyWCGUPZKUTXYGIA-WLUIGTKTSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1R,4S,7R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-dione?
The IUPAC name of (1R,4S,7R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-dione (CID 134831090) is (1R,4S,7R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-dione.
What is the SMILES notation for (1R,4S,7R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-dione?
The canonical SMILES for (1R,4S,7R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-dione is CC12C(=O)[C@H]3CC[C@]1(C)CC[C@@H]2OC3=O.
What is the InChIKey of (1R,4S,7R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-dione?
The InChIKey is WCGUPZKUTXYGIA-WLUIGTKTSA-N. The full InChI is InChI=1S/C12H16O3/c1-11-5-3-7-9(13)12(11,2)8(4-6-11)15-10(7)14/h7-8H,3-6H2,1-2H3/t7-,8+,11-,12?/m1/s1.
What are the key properties of (1R,4S,7R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-dione?
(1R,4S,7R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-dione has a molecular weight of 208.26 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7R)-7,8-dimethyl-3-oxatricyclo[5.2.2.04,8]undecane-2,9-dione is sourced from PubChem (CID 134831090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).