(1R,4R,7S)-7-ethoxy-5,6-dimethylbicyclo[2.2.2]oct-5-ene-2,3-dione

C12H16O3 — CID 100929169

IUPAC(1R,4R,7S)-7-ethoxy-5,6-dimethylbicyclo[2.2.2]oct-5-ene-2,3-dione
SMILESCCO[C@H]1C[C@H]2C(=O)C(=O)[C@@H]1C(C)=C2C
InChIInChI=1S/C12H16O3/c1-4-15-9-5-8-6(2)7(3)10(9)12(14)11(8)13/h8-10H,4-5H2,1-3H3/t8-,9+,10-/m1/s1
InChIKeyRUBYRXFDEJYYNV-KXUCPTDWSA-N
MW208.26 g/mol
LogP1.52
Rot. Bonds2

About (1R,4R,7S)-7-ethoxy-5,6-dimethylbicyclo[2.2.2]oct-5-ene-2,3-dione

(1R,4R,7S)-7-ethoxy-5,6-dimethylbicyclo[2.2.2]oct-5-ene-2,3-dione (PubChem CID 100929169) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1R,4R,7S)-7-ethoxy-5,6-dimethylbicyclo[2.2.2]oct-5-ene-2,3-dione.

Molecular Properties

Compound Name(1R,4R,7S)-7-ethoxy-5,6-dimethylbicyclo[2.2.2]oct-5-ene-2,3-dione
PubChem CID100929169
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(1R,4R,7S)-7-ethoxy-5,6-dimethylbicyclo[2.2.2]oct-5-ene-2,3-dione
SMILESCCO[C@H]1C[C@H]2C(=O)C(=O)[C@@H]1C(C)=C2C
InChIInChI=1S/C12H16O3/c1-4-15-9-5-8-6(2)7(3)10(9)12(14)11(8)13/h8-10H,4-5H2,1-3H3/t8-,9+,10-/m1/s1
InChIKeyRUBYRXFDEJYYNV-KXUCPTDWSA-N
XLogP1.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,4R,7S)-7-ethoxy-5,6-dimethylbicyclo[2.2.2]oct-5-ene-2,3-dione with MolForge

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Related Compounds

7-Ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione
CID 135081131
7-Ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione
CID 85365181
8-Ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione
CID 85404929
7-Butoxybicyclo[2.2.2]oct-5-en-2-one
CID 134975152
(1S,4S,8S)-8-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione
CID 100929142
(1S,4S,8R)-8-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione
CID 100929143
(1R,4R,7R)-7-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione
CID 100929166
(1R,4R,7S)-7-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione
CID 100929167
(2S,3R,4R)-2-(cyclohexen-1-yl)-3-methoxy-4-methylcyclohexan-1-one
CID 60115096
(1R,4R)-7-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione
CID 11008804
(1S,4S)-8-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione
CID 11116916
2-(Cyclohexen-1-yl)-3-methoxy-4-methylcyclohexan-1-one
CID 23523027

Frequently Asked Questions

What is the IUPAC name of (1R,4R,7S)-7-ethoxy-5,6-dimethylbicyclo[2.2.2]oct-5-ene-2,3-dione?
The IUPAC name of (1R,4R,7S)-7-ethoxy-5,6-dimethylbicyclo[2.2.2]oct-5-ene-2,3-dione (CID 100929169) is (1R,4R,7S)-7-ethoxy-5,6-dimethylbicyclo[2.2.2]oct-5-ene-2,3-dione.
What is the SMILES notation for (1R,4R,7S)-7-ethoxy-5,6-dimethylbicyclo[2.2.2]oct-5-ene-2,3-dione?
The canonical SMILES for (1R,4R,7S)-7-ethoxy-5,6-dimethylbicyclo[2.2.2]oct-5-ene-2,3-dione is CCO[C@H]1C[C@H]2C(=O)C(=O)[C@@H]1C(C)=C2C.
What is the InChIKey of (1R,4R,7S)-7-ethoxy-5,6-dimethylbicyclo[2.2.2]oct-5-ene-2,3-dione?
The InChIKey is RUBYRXFDEJYYNV-KXUCPTDWSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-15-9-5-8-6(2)7(3)10(9)12(14)11(8)13/h8-10H,4-5H2,1-3H3/t8-,9+,10-/m1/s1.
What are the key properties of (1R,4R,7S)-7-ethoxy-5,6-dimethylbicyclo[2.2.2]oct-5-ene-2,3-dione?
(1R,4R,7S)-7-ethoxy-5,6-dimethylbicyclo[2.2.2]oct-5-ene-2,3-dione has a molecular weight of 208.26 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7S)-7-ethoxy-5,6-dimethylbicyclo[2.2.2]oct-5-ene-2,3-dione is sourced from PubChem (CID 100929169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).