(5R)-4-methoxy-6,6-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione

C12H16O3 — CID 135039790

IUPAC(5R)-4-methoxy-6,6-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCOC1=CC(=O)C2CCC(C)(C)[C@H]1C2=O
InChIInChI=1S/C12H16O3/c1-12(2)5-4-7-8(13)6-9(15-3)10(12)11(7)14/h6-7,10H,4-5H2,1-3H3/t7?,10-/m1/s1
InChIKeyJYOWISPDXIKYNK-OMNKOJBGSA-N
MW208.26 g/mol
LogP1.72
Rot. Bonds1

About (5R)-4-methoxy-6,6-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione

(5R)-4-methoxy-6,6-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 135039790) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (5R)-4-methoxy-6,6-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

Compound Name(5R)-4-methoxy-6,6-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione
PubChem CID135039790
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(5R)-4-methoxy-6,6-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCOC1=CC(=O)C2CCC(C)(C)[C@H]1C2=O
InChIInChI=1S/C12H16O3/c1-12(2)5-4-7-8(13)6-9(15-3)10(12)11(7)14/h6-7,10H,4-5H2,1-3H3/t7?,10-/m1/s1
InChIKeyJYOWISPDXIKYNK-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 (5R)-4-methoxy-6,6-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione with MolForge

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Related Compounds

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
Hyperforin Acetate
CID 44559683
Secohyperforin
CID 101442297
(1S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 163010721
Adhyperfirin
CID 122386384
(1S,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 44559686
sodium (1R,5R,7S)-3-acetyl-6,6-dimethyl-7-(3-methylbut-2-enyl)-4,9-dioxo-1,5-bis(prop-2-enyl)bicyclo[3.3.1]non-2-en-2-olate
CID 172452990
(1S,5S,7S,8R)-4-hydroxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 162909437

Frequently Asked Questions

What is the IUPAC name of (5R)-4-methoxy-6,6-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione?
The IUPAC name of (5R)-4-methoxy-6,6-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione (CID 135039790) is (5R)-4-methoxy-6,6-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione.
What is the SMILES notation for (5R)-4-methoxy-6,6-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione?
The canonical SMILES for (5R)-4-methoxy-6,6-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione is COC1=CC(=O)C2CCC(C)(C)[C@H]1C2=O.
What is the InChIKey of (5R)-4-methoxy-6,6-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione?
The InChIKey is JYOWISPDXIKYNK-OMNKOJBGSA-N. The full InChI is InChI=1S/C12H16O3/c1-12(2)5-4-7-8(13)6-9(15-3)10(12)11(7)14/h6-7,10H,4-5H2,1-3H3/t7?,10-/m1/s1.
What are the key properties of (5R)-4-methoxy-6,6-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione?
(5R)-4-methoxy-6,6-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 (5R)-4-methoxy-6,6-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 135039790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).