[(4R)-3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl] acetate

C12H16O4 — CID 44382519

IUPAC[(4R)-3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C(=C)C(=O)OC12CCCCC2
InChIInChI=1S/C12H16O4/c1-8-10(15-9(2)13)12(16-11(8)14)6-4-3-5-7-12/h10H,1,3-7H2,2H3/t10-/m1/s1
InChIKeyIISNGTAWBZAJJP-SNVBAGLBSA-N
MW224.25 g/mol
LogP1.80
Rot. Bonds2

About [(4R)-3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl] acetate

[(4R)-3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl] acetate (PubChem CID 44382519) has the molecular formula C12H16O4 and a molecular weight of 224.25 g/mol. Its IUPAC name is [(4R)-3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl] acetate.

Molecular Properties

Compound Name[(4R)-3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl] acetate
PubChem CID44382519
Molecular FormulaC12H16O4
Molecular Weight224.25 g/mol
Exact Mass224.10
IUPAC Name[(4R)-3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C(=C)C(=O)OC12CCCCC2
InChIInChI=1S/C12H16O4/c1-8-10(15-9(2)13)12(16-11(8)14)6-4-3-5-7-12/h10H,1,3-7H2,2H3/t10-/m1/s1
InChIKeyIISNGTAWBZAJJP-SNVBAGLBSA-N
XLogP1.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity339

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R)-3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl] acetate?
The IUPAC name of [(4R)-3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl] acetate (CID 44382519) is [(4R)-3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl] acetate.
What is the SMILES notation for [(4R)-3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl] acetate?
The canonical SMILES for [(4R)-3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl] acetate is CC(=O)O[C@@H]1C(=C)C(=O)OC12CCCCC2.
What is the InChIKey of [(4R)-3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl] acetate?
The InChIKey is IISNGTAWBZAJJP-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16O4/c1-8-10(15-9(2)13)12(16-11(8)14)6-4-3-5-7-12/h10H,1,3-7H2,2H3/t10-/m1/s1.
What are the key properties of [(4R)-3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl] acetate?
[(4R)-3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl] acetate has a molecular weight of 224.25 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl] acetate is sourced from PubChem (CID 44382519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).