[(1R,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate

C9H12O4 — CID 11480858

IUPAC[(1R,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)C[C@@H]2CC[C@H]1O2
InChIInChI=1S/C9H12O4/c1-5(10)12-9-7(11)4-6-2-3-8(9)13-6/h6,8-9H,2-4H2,1H3/t6-,8+,9-/m0/s1
InChIKeyYXIGJYVQRDZXDG-ZQARSLAVSA-N
MW184.19 g/mol
LogP0.44
Rot. Bonds1

About [(1R,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate

[(1R,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate (PubChem CID 11480858) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is [(1R,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate
PubChem CID11480858
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name[(1R,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)C[C@@H]2CC[C@H]1O2
InChIInChI=1S/C9H12O4/c1-5(10)12-9-7(11)4-6-2-3-8(9)13-6/h6,8-9H,2-4H2,1H3/t6-,8+,9-/m0/s1
InChIKeyYXIGJYVQRDZXDG-ZQARSLAVSA-N
XLogP0.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate?
The IUPAC name of [(1R,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate (CID 11480858) is [(1R,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate.
What is the SMILES notation for [(1R,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate?
The canonical SMILES for [(1R,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate is CC(=O)O[C@H]1C(=O)C[C@@H]2CC[C@H]1O2.
What is the InChIKey of [(1R,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate?
The InChIKey is YXIGJYVQRDZXDG-ZQARSLAVSA-N. The full InChI is InChI=1S/C9H12O4/c1-5(10)12-9-7(11)4-6-2-3-8(9)13-6/h6,8-9H,2-4H2,1H3/t6-,8+,9-/m0/s1.
What are the key properties of [(1R,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate?
[(1R,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate has a molecular weight of 184.19 g/mol, XLogP of 0.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate is sourced from PubChem (CID 11480858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).