[(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl] acetate

C11H16O4 — CID 122434847

IUPAC[(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl] acetate
SMILESCC(=O)O[C@H]1CC2(CCCCC2)OC1=O
InChIInChI=1S/C11H16O4/c1-8(12)14-9-7-11(15-10(9)13)5-3-2-4-6-11/h9H,2-7H2,1H3/t9-/m0/s1
InChIKeyVXHZHQOMQKFJPQ-VIFPVBQESA-N
MW212.24 g/mol
LogP1.57
Rot. Bonds1

About [(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl] acetate

[(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl] acetate (PubChem CID 122434847) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is [(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl] acetate
PubChem CID122434847
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name[(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl] acetate
SMILESCC(=O)O[C@H]1CC2(CCCCC2)OC1=O
InChIInChI=1S/C11H16O4/c1-8(12)14-9-7-11(15-10(9)13)5-3-2-4-6-11/h9H,2-7H2,1H3/t9-/m0/s1
InChIKeyVXHZHQOMQKFJPQ-VIFPVBQESA-N
XLogP1.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl] acetate?
The IUPAC name of [(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl] acetate (CID 122434847) is [(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl] acetate.
What is the SMILES notation for [(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl] acetate?
The canonical SMILES for [(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl] acetate is CC(=O)O[C@H]1CC2(CCCCC2)OC1=O.
What is the InChIKey of [(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl] acetate?
The InChIKey is VXHZHQOMQKFJPQ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16O4/c1-8(12)14-9-7-11(15-10(9)13)5-3-2-4-6-11/h9H,2-7H2,1H3/t9-/m0/s1.
What are the key properties of [(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl] acetate?
[(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl] acetate has a molecular weight of 212.24 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxo-1-oxaspiro[4.5]decan-3-yl] acetate is sourced from PubChem (CID 122434847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).