(1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undecane-3,8-dione

C12H14O3 — CID 134963704

IUPAC(1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undecane-3,8-dione
SMILESC=C[C@@H]1C[C@H]2C(=O)O[C@H]3CCC(=O)[C@@H]1[C@H]32
InChIInChI=1S/C12H14O3/c1-2-6-5-7-11-9(15-12(7)14)4-3-8(13)10(6)11/h2,6-7,9-11H,1,3-5H2/t6-,7-,9+,10-,11+/m1/s1
InChIKeyZWJBSVGQSPGXRK-YAOIVLIJSA-N
MW206.24 g/mol
LogP1.33
Rot. Bonds1

About (1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undecane-3,8-dione

(1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undecane-3,8-dione (PubChem CID 134963704) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undecane-3,8-dione.

Molecular Properties

Compound Name(1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undecane-3,8-dione
PubChem CID134963704
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undecane-3,8-dione
SMILESC=C[C@@H]1C[C@H]2C(=O)O[C@H]3CCC(=O)[C@@H]1[C@H]32
InChIInChI=1S/C12H14O3/c1-2-6-5-7-11-9(15-12(7)14)4-3-8(13)10(6)11/h2,6-7,9-11H,1,3-5H2/t6-,7-,9+,10-,11+/m1/s1
InChIKeyZWJBSVGQSPGXRK-YAOIVLIJSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undecane-3,8-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

(1S,4R,6S,7S,11S)-6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one
CID 24851318
(3aR,4S,6aS,9R,9aS)-4-methyl-9-prop-2-enyl-1,3a,4,5,6,6a,7,9-octahydrocyclopenta[d][1]benzofuran-2,8-dione
CID 135024534
6-Ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one
CID 5247811
(3S,3aS,5aR,8S,8aS,8bS)-5a-ethenyl-3,8-dimethyl-3,3a,4,5,6,8,8a,8b-octahydrocyclopenta[g][1]benzofuran-2,7-dione
CID 11107700
(1R,4S,6R,7R,11R)-6-ethenyl-8-methylidene-2-oxatricyclo[5.3.1.04,11]undecan-3-one
CID 11816553
1-methyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,5-dione
CID 121224281
(1R,3aS,4R,6aS)-1-methyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,5-dione
CID 131881561

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undecane-3,8-dione?
The IUPAC name of (1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undecane-3,8-dione (CID 134963704) is (1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undecane-3,8-dione.
What is the SMILES notation for (1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undecane-3,8-dione?
The canonical SMILES for (1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undecane-3,8-dione is C=C[C@@H]1C[C@H]2C(=O)O[C@H]3CCC(=O)[C@@H]1[C@H]32.
What is the InChIKey of (1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undecane-3,8-dione?
The InChIKey is ZWJBSVGQSPGXRK-YAOIVLIJSA-N. The full InChI is InChI=1S/C12H14O3/c1-2-6-5-7-11-9(15-12(7)14)4-3-8(13)10(6)11/h2,6-7,9-11H,1,3-5H2/t6-,7-,9+,10-,11+/m1/s1.
What are the key properties of (1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undecane-3,8-dione?
(1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undecane-3,8-dione has a molecular weight of 206.24 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undecane-3,8-dione is sourced from PubChem (CID 134963704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).