(5R)-4-methoxy-1,6,6-trimethyl-7-prop-2-enylbicyclo[3.3.1]non-3-ene-2,9-dione

C16H22O3 — CID 135061408

IUPAC(5R)-4-methoxy-1,6,6-trimethyl-7-prop-2-enylbicyclo[3.3.1]non-3-ene-2,9-dione
SMILESC=CCC1CC2(C)C(=O)C=C(OC)[C@H](C2=O)C1(C)C
InChIInChI=1S/C16H22O3/c1-6-7-10-9-16(4)12(17)8-11(19-5)13(14(16)18)15(10,2)3/h6,8,10,13H,1,7,9H2,2-5H3/t10?,13-,16?/m1/s1
InChIKeyZTGZEOZPTBEPKE-XNVJVGRKSA-N
MW262.35 g/mol
LogP2.91
Rot. Bonds3

About (5R)-4-methoxy-1,6,6-trimethyl-7-prop-2-enylbicyclo[3.3.1]non-3-ene-2,9-dione

(5R)-4-methoxy-1,6,6-trimethyl-7-prop-2-enylbicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 135061408) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (5R)-4-methoxy-1,6,6-trimethyl-7-prop-2-enylbicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

Compound Name(5R)-4-methoxy-1,6,6-trimethyl-7-prop-2-enylbicyclo[3.3.1]non-3-ene-2,9-dione
PubChem CID135061408
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(5R)-4-methoxy-1,6,6-trimethyl-7-prop-2-enylbicyclo[3.3.1]non-3-ene-2,9-dione
SMILESC=CCC1CC2(C)C(=O)C=C(OC)[C@H](C2=O)C1(C)C
InChIInChI=1S/C16H22O3/c1-6-7-10-9-16(4)12(17)8-11(19-5)13(14(16)18)15(10,2)3/h6,8,10,13H,1,7,9H2,2-5H3/t10?,13-,16?/m1/s1
InChIKeyZTGZEOZPTBEPKE-XNVJVGRKSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R)-4-methoxy-1,6,6-trimethyl-7-prop-2-enylbicyclo[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

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
(1R,5R,7R)-3-acetyl-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-1,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 171342253
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
(1R,5R,7R)-4-hydroxy-8,8-dimethyl-7-(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-1,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 171355544

Frequently Asked Questions

What is the IUPAC name of (5R)-4-methoxy-1,6,6-trimethyl-7-prop-2-enylbicyclo[3.3.1]non-3-ene-2,9-dione?
The IUPAC name of (5R)-4-methoxy-1,6,6-trimethyl-7-prop-2-enylbicyclo[3.3.1]non-3-ene-2,9-dione (CID 135061408) is (5R)-4-methoxy-1,6,6-trimethyl-7-prop-2-enylbicyclo[3.3.1]non-3-ene-2,9-dione.
What is the SMILES notation for (5R)-4-methoxy-1,6,6-trimethyl-7-prop-2-enylbicyclo[3.3.1]non-3-ene-2,9-dione?
The canonical SMILES for (5R)-4-methoxy-1,6,6-trimethyl-7-prop-2-enylbicyclo[3.3.1]non-3-ene-2,9-dione is C=CCC1CC2(C)C(=O)C=C(OC)[C@H](C2=O)C1(C)C.
What is the InChIKey of (5R)-4-methoxy-1,6,6-trimethyl-7-prop-2-enylbicyclo[3.3.1]non-3-ene-2,9-dione?
The InChIKey is ZTGZEOZPTBEPKE-XNVJVGRKSA-N. The full InChI is InChI=1S/C16H22O3/c1-6-7-10-9-16(4)12(17)8-11(19-5)13(14(16)18)15(10,2)3/h6,8,10,13H,1,7,9H2,2-5H3/t10?,13-,16?/m1/s1.
What are the key properties of (5R)-4-methoxy-1,6,6-trimethyl-7-prop-2-enylbicyclo[3.3.1]non-3-ene-2,9-dione?
(5R)-4-methoxy-1,6,6-trimethyl-7-prop-2-enylbicyclo[3.3.1]non-3-ene-2,9-dione has a molecular weight of 262.35 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-methoxy-1,6,6-trimethyl-7-prop-2-enylbicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 135061408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).