(1R)-4-methoxy-8,8-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione

C12H16O3 — CID 135039759

IUPAC(1R)-4-methoxy-8,8-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCOC1=CC(=O)[C@@H]2C(=O)C1CCC2(C)C
InChIInChI=1S/C12H16O3/c1-12(2)5-4-7-9(15-3)6-8(13)10(12)11(7)14/h6-7,10H,4-5H2,1-3H3/t7?,10-/m1/s1
InChIKeyOIJHXGUQKOLVNW-OMNKOJBGSA-N
MW208.26 g/mol
LogP1.72
Rot. Bonds1

About (1R)-4-methoxy-8,8-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione

(1R)-4-methoxy-8,8-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 135039759) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1R)-4-methoxy-8,8-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

Compound Name(1R)-4-methoxy-8,8-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione
PubChem CID135039759
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(1R)-4-methoxy-8,8-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCOC1=CC(=O)[C@@H]2C(=O)C1CCC2(C)C
InChIInChI=1S/C12H16O3/c1-12(2)5-4-7-9(15-3)6-8(13)10(12)11(7)14/h6-7,10H,4-5H2,1-3H3/t7?,10-/m1/s1
InChIKeyOIJHXGUQKOLVNW-OMNKOJBGSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R)-4-methoxy-8,8-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione 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

Hyperforin
CID 441298
Adhyperforin
CID 44427225
Acurea
CID 3662
(1S,5S,7R,8S)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 45112300
4-Hydroxy-5-isobutyryl-6-methyl-1,3,7-tris-(3-methyl-but-2-enyl)-6-(4-methyl-pent-3-enyl)-bicyclo[3.3.1]non-3-ene-2,9-dione
CID 5288591
Garcicowin A
CID 46184316
(6R,11S)-3-methoxy-2,4,4-trimethyl-8-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione
CID 145977592
(1R,5R,7S,8R)-4-methoxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 11763359
Hyperforin Li
CID 44427223
(6S,11S)-3-methoxy-2,4,4-trimethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione
CID 145966067
(1S,5S,7R)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-en-2-one
CID 44560008
Hyperforin Acetate
CID 44559683

Frequently Asked Questions

What is the IUPAC name of (1R)-4-methoxy-8,8-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione?
The IUPAC name of (1R)-4-methoxy-8,8-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione (CID 135039759) is (1R)-4-methoxy-8,8-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione.
What is the SMILES notation for (1R)-4-methoxy-8,8-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione?
The canonical SMILES for (1R)-4-methoxy-8,8-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione is COC1=CC(=O)[C@@H]2C(=O)C1CCC2(C)C.
What is the InChIKey of (1R)-4-methoxy-8,8-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione?
The InChIKey is OIJHXGUQKOLVNW-OMNKOJBGSA-N. The full InChI is InChI=1S/C12H16O3/c1-12(2)5-4-7-9(15-3)6-8(13)10(12)11(7)14/h6-7,10H,4-5H2,1-3H3/t7?,10-/m1/s1.
What are the key properties of (1R)-4-methoxy-8,8-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione?
(1R)-4-methoxy-8,8-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione has a molecular weight of 208.26 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-methoxy-8,8-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 135039759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).