[(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate

C10H12O5 — CID 11356298

IUPAC[(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C10H12O5/c1-5(11)13-9-7-3-4-8(15-7)10(9)14-6(2)12/h3-4,7-10H,1-2H3/t7-,8+,9+,10-
InChIKeyAUOFGMGZPIEXPW-FIRGSJFUSA-N
MW212.20 g/mol
LogP0.19
Rot. Bonds2

About [(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate

[(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate (PubChem CID 11356298) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is [(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate
PubChem CID11356298
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name[(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C10H12O5/c1-5(11)13-9-7-3-4-8(15-7)10(9)14-6(2)12/h3-4,7-10H,1-2H3/t7-,8+,9+,10-
InChIKeyAUOFGMGZPIEXPW-FIRGSJFUSA-N
XLogP0.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate?
The IUPAC name of [(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate (CID 11356298) is [(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate.
What is the SMILES notation for [(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate?
The canonical SMILES for [(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of [(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate?
The InChIKey is AUOFGMGZPIEXPW-FIRGSJFUSA-N. The full InChI is InChI=1S/C10H12O5/c1-5(11)13-9-7-3-4-8(15-7)10(9)14-6(2)12/h3-4,7-10H,1-2H3/t7-,8+,9+,10-.
What are the key properties of [(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate?
[(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate has a molecular weight of 212.20 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4S)-3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate is sourced from PubChem (CID 11356298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).