(1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undec-9-ene-3,8-dione

C12H12O3 — CID 134963680

IUPAC(1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undec-9-ene-3,8-dione
SMILESC=C[C@@H]1C[C@H]2C(=O)O[C@H]3C=CC(=O)[C@@H]1[C@H]32
InChIInChI=1S/C12H12O3/c1-2-6-5-7-11-9(15-12(7)14)4-3-8(13)10(6)11/h2-4,6-7,9-11H,1,5H2/t6-,7-,9+,10-,11+/m1/s1
InChIKeyVBKCCJPJALEPDK-YAOIVLIJSA-N
MW204.22 g/mol
LogP1.11
Rot. Bonds1

About (1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undec-9-ene-3,8-dione

(1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undec-9-ene-3,8-dione (PubChem CID 134963680) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is (1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undec-9-ene-3,8-dione.

Molecular Properties

Compound Name(1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undec-9-ene-3,8-dione
PubChem CID134963680
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name(1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undec-9-ene-3,8-dione
SMILESC=C[C@@H]1C[C@H]2C(=O)O[C@H]3C=CC(=O)[C@@H]1[C@H]32
InChIInChI=1S/C12H12O3/c1-2-6-5-7-11-9(15-12(7)14)4-3-8(13)10(6)11/h2-4,6-7,9-11H,1,5H2/t6-,7-,9+,10-,11+/m1/s1
InChIKeyVBKCCJPJALEPDK-YAOIVLIJSA-N
XLogP1.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undec-9-ene-3,8-dione?
The IUPAC name of (1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undec-9-ene-3,8-dione (CID 134963680) is (1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undec-9-ene-3,8-dione.
What is the SMILES notation for (1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undec-9-ene-3,8-dione?
The canonical SMILES for (1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undec-9-ene-3,8-dione is C=C[C@@H]1C[C@H]2C(=O)O[C@H]3C=CC(=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]undec-9-ene-3,8-dione?
The InChIKey is VBKCCJPJALEPDK-YAOIVLIJSA-N. The full InChI is InChI=1S/C12H12O3/c1-2-6-5-7-11-9(15-12(7)14)4-3-8(13)10(6)11/h2-4,6-7,9-11H,1,5H2/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]undec-9-ene-3,8-dione?
(1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undec-9-ene-3,8-dione has a molecular weight of 204.22 g/mol, XLogP of 1.11, 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]undec-9-ene-3,8-dione is sourced from PubChem (CID 134963680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).