[(1S,7S,8R,11S)-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate

C11H12O5 — CID 11127931

IUPAC[(1S,7S,8R,11S)-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate
SMILESCC(=O)O[C@H]1CO[C@@H]2OCC3=CC(=O)[C@H]1[C@@H]32
InChIInChI=1S/C11H12O5/c1-5(12)16-8-4-15-11-9-6(3-14-11)2-7(13)10(8)9/h2,8-11H,3-4H2,1H3/t8-,9+,10+,11-/m0/s1
InChIKeyHZMWFJRWJAIRRF-ZDCRXTMVSA-N
MW224.21 g/mol
LogP0.05
Rot. Bonds1

About [(1S,7S,8R,11S)-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate

[(1S,7S,8R,11S)-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate (PubChem CID 11127931) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is [(1S,7S,8R,11S)-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate.

Molecular Properties

Compound Name[(1S,7S,8R,11S)-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate
PubChem CID11127931
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name[(1S,7S,8R,11S)-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate
SMILESCC(=O)O[C@H]1CO[C@@H]2OCC3=CC(=O)[C@H]1[C@@H]32
InChIInChI=1S/C11H12O5/c1-5(12)16-8-4-15-11-9-6(3-14-11)2-7(13)10(8)9/h2,8-11H,3-4H2,1H3/t8-,9+,10+,11-/m0/s1
InChIKeyHZMWFJRWJAIRRF-ZDCRXTMVSA-N
XLogP0.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,7S,8R,11S)-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate?
The IUPAC name of [(1S,7S,8R,11S)-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate (CID 11127931) is [(1S,7S,8R,11S)-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate.
What is the SMILES notation for [(1S,7S,8R,11S)-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate?
The canonical SMILES for [(1S,7S,8R,11S)-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate is CC(=O)O[C@H]1CO[C@@H]2OCC3=CC(=O)[C@H]1[C@@H]32.
What is the InChIKey of [(1S,7S,8R,11S)-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate?
The InChIKey is HZMWFJRWJAIRRF-ZDCRXTMVSA-N. The full InChI is InChI=1S/C11H12O5/c1-5(12)16-8-4-15-11-9-6(3-14-11)2-7(13)10(8)9/h2,8-11H,3-4H2,1H3/t8-,9+,10+,11-/m0/s1.
What are the key properties of [(1S,7S,8R,11S)-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate?
[(1S,7S,8R,11S)-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate has a molecular weight of 224.21 g/mol, XLogP of 0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7S,8R,11S)-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate is sourced from PubChem (CID 11127931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).