(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-propanoylbicyclo[2.2.2]oct-5-en-2-one

C14H20O4 — CID 11242198

IUPAC(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-propanoylbicyclo[2.2.2]oct-5-en-2-one
SMILESCCC(=O)[C@@H]1C[C@@H]2C(C)=C[C@H]1C(=O)C2(OC)OC
InChIInChI=1S/C14H20O4/c1-5-12(15)9-7-11-8(2)6-10(9)13(16)14(11,17-3)18-4/h6,9-11H,5,7H2,1-4H3/t9-,10-,11-/m1/s1
InChIKeyMRTDVASXRXUEON-GMTAPVOTSA-N
MW252.31 g/mol
LogP1.74
Rot. Bonds4

About (1R,4R,7R)-3,3-dimethoxy-5-methyl-7-propanoylbicyclo[2.2.2]oct-5-en-2-one

(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-propanoylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 11242198) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (1R,4R,7R)-3,3-dimethoxy-5-methyl-7-propanoylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-propanoylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID11242198
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-propanoylbicyclo[2.2.2]oct-5-en-2-one
SMILESCCC(=O)[C@@H]1C[C@@H]2C(C)=C[C@H]1C(=O)C2(OC)OC
InChIInChI=1S/C14H20O4/c1-5-12(15)9-7-11-8(2)6-10(9)13(16)14(11,17-3)18-4/h6,9-11H,5,7H2,1-4H3/t9-,10-,11-/m1/s1
InChIKeyMRTDVASXRXUEON-GMTAPVOTSA-N
XLogP1.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,4R,7R)-3,3-dimethoxy-5-methyl-7-propanoylbicyclo[2.2.2]oct-5-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,7R)-6,12-difluoro-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
CID 134854430
10-Acetyl-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 72828996
methyl (1S,4S)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 134923875
methyl (1R,2S,4R)-5-fluoro-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 102278924
methyl (1S,2S,4R)-5-fluoro-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 102278925
(1R,4R,7S)-7-acetyl-5-fluoro-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 102278926
(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-en-2-one
CID 11241838
methyl (1S,2S,4S)-8,8-dimethoxy-2,6-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 15830503
methyl (1R,2S,4S)-8,8-dimethoxy-6-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 15830505
10-Ethenyl-3-methoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 85288053
(1R,2S,7R,8R)-3,3,10,10-tetramethoxy-6,12-dimethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
CID 101196009
methyl (1S,2S,4S)-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 101938211

Frequently Asked Questions

What is the IUPAC name of (1R,4R,7R)-3,3-dimethoxy-5-methyl-7-propanoylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1R,4R,7R)-3,3-dimethoxy-5-methyl-7-propanoylbicyclo[2.2.2]oct-5-en-2-one (CID 11242198) is (1R,4R,7R)-3,3-dimethoxy-5-methyl-7-propanoylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1R,4R,7R)-3,3-dimethoxy-5-methyl-7-propanoylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1R,4R,7R)-3,3-dimethoxy-5-methyl-7-propanoylbicyclo[2.2.2]oct-5-en-2-one is CCC(=O)[C@@H]1C[C@@H]2C(C)=C[C@H]1C(=O)C2(OC)OC.
What is the InChIKey of (1R,4R,7R)-3,3-dimethoxy-5-methyl-7-propanoylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is MRTDVASXRXUEON-GMTAPVOTSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-12(15)9-7-11-8(2)6-10(9)13(16)14(11,17-3)18-4/h6,9-11H,5,7H2,1-4H3/t9-,10-,11-/m1/s1.
What are the key properties of (1R,4R,7R)-3,3-dimethoxy-5-methyl-7-propanoylbicyclo[2.2.2]oct-5-en-2-one?
(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-propanoylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 252.31 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7R)-3,3-dimethoxy-5-methyl-7-propanoylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 11242198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).