(3aS,9R,9aS)-9-ethenyl-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione

C13H14O3 — CID 11206733

IUPAC(3aS,9R,9aS)-9-ethenyl-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione
SMILESC=C[C@H]1CC(=O)C2=CCC[C@@H]3COC(=O)[C@]231
InChIInChI=1S/C13H14O3/c1-2-8-6-11(14)10-5-3-4-9-7-16-12(15)13(8,9)10/h2,5,8-9H,1,3-4,6-7H2/t8-,9+,13-/m0/s1
InChIKeyGUZYKYBFYIEHQR-RWEMILLDSA-N
MW218.25 g/mol
LogP1.64
Rot. Bonds1

About (3aS,9R,9aS)-9-ethenyl-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione

(3aS,9R,9aS)-9-ethenyl-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione (PubChem CID 11206733) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (3aS,9R,9aS)-9-ethenyl-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione.

Molecular Properties

Compound Name(3aS,9R,9aS)-9-ethenyl-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione
PubChem CID11206733
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(3aS,9R,9aS)-9-ethenyl-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione
SMILESC=C[C@H]1CC(=O)C2=CCC[C@@H]3COC(=O)[C@]231
InChIInChI=1S/C13H14O3/c1-2-8-6-11(14)10-5-3-4-9-7-16-12(15)13(8,9)10/h2,5,8-9H,1,3-4,6-7H2/t8-,9+,13-/m0/s1
InChIKeyGUZYKYBFYIEHQR-RWEMILLDSA-N
XLogP1.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,9R,9aS)-9-ethenyl-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione with MolForge

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Related Compounds

(1S,4S,9Z,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-dione
CID 21724970
ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate
CID 127038235
(1S,4S,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-dione
CID 163012343
Ethyl 5-oxotricyclo[5.2.1.0<2,6>]deca-3,8-diene-2-carboxylate
CID 4170118
ethyl (2R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate
CID 58635903
Ethyl 7-methyl-9-oxospiro[4.5]dec-7-ene-6-carboxylate
CID 68724534
tert-butyl 6-oxo-2,3,7,7a-tetrahydro-1H-indene-3a-carboxylate
CID 102319388
methyl (5aS,8aS)-6-oxo-1,2,3,5,5a,8b-hexahydro-as-indacene-8a-carboxylate
CID 134976163
(3aS,9R,9aS)-9-ethyl-3,3-dimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione
CID 139095225
(3aS,9R,9aS)-3,3,9-trimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione
CID 139095226
(1R,4S,12R)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,9-dione
CID 10608349
4,7-Diacetyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 60136173

Frequently Asked Questions

What is the IUPAC name of (3aS,9R,9aS)-9-ethenyl-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione?
The IUPAC name of (3aS,9R,9aS)-9-ethenyl-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione (CID 11206733) is (3aS,9R,9aS)-9-ethenyl-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione.
What is the SMILES notation for (3aS,9R,9aS)-9-ethenyl-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione?
The canonical SMILES for (3aS,9R,9aS)-9-ethenyl-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione is C=C[C@H]1CC(=O)C2=CCC[C@@H]3COC(=O)[C@]231.
What is the InChIKey of (3aS,9R,9aS)-9-ethenyl-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione?
The InChIKey is GUZYKYBFYIEHQR-RWEMILLDSA-N. The full InChI is InChI=1S/C13H14O3/c1-2-8-6-11(14)10-5-3-4-9-7-16-12(15)13(8,9)10/h2,5,8-9H,1,3-4,6-7H2/t8-,9+,13-/m0/s1.
What are the key properties of (3aS,9R,9aS)-9-ethenyl-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione?
(3aS,9R,9aS)-9-ethenyl-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione has a molecular weight of 218.25 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9R,9aS)-9-ethenyl-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione is sourced from PubChem (CID 11206733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).