[(3R,7S)-4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl] acetate

C8H8O4 — CID 11423805

IUPAC[(3R,7S)-4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl] acetate
SMILESCC(=O)O[C@H]1C=CC(=O)[C@@]12CO2
InChIInChI=1S/C8H8O4/c1-5(9)12-7-3-2-6(10)8(7)4-11-8/h2-3,7H,4H2,1H3/t7-,8-/m0/s1
InChIKeyKEBHICGRZLUDCX-YUMQZZPRSA-N
MW168.15 g/mol
LogP-0.17
Rot. Bonds1

About [(3R,7S)-4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl] acetate

[(3R,7S)-4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl] acetate (PubChem CID 11423805) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is [(3R,7S)-4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl] acetate.

Molecular Properties

Compound Name[(3R,7S)-4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl] acetate
PubChem CID11423805
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name[(3R,7S)-4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl] acetate
SMILESCC(=O)O[C@H]1C=CC(=O)[C@@]12CO2
InChIInChI=1S/C8H8O4/c1-5(9)12-7-3-2-6(10)8(7)4-11-8/h2-3,7H,4H2,1H3/t7-,8-/m0/s1
InChIKeyKEBHICGRZLUDCX-YUMQZZPRSA-N
XLogP-0.17
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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Diethyl 4,5-epoxy-2-hexenedioate
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Ethyl 2,3-epoxy-6-oxo-4-heptenoate
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methyl (2R)-2-hydroxy-2-(5-oxo-2H-furan-2-yl)propanoate
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Mahhmjsxumstse-uhfffaoysa-
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[(1S,5R)-5-acetyloxy-5-(methoxymethyl)-4-oxocyclopent-2-en-1-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of [(3R,7S)-4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl] acetate?
The IUPAC name of [(3R,7S)-4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl] acetate (CID 11423805) is [(3R,7S)-4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl] acetate.
What is the SMILES notation for [(3R,7S)-4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl] acetate?
The canonical SMILES for [(3R,7S)-4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl] acetate is CC(=O)O[C@H]1C=CC(=O)[C@@]12CO2.
What is the InChIKey of [(3R,7S)-4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl] acetate?
The InChIKey is KEBHICGRZLUDCX-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H8O4/c1-5(9)12-7-3-2-6(10)8(7)4-11-8/h2-3,7H,4H2,1H3/t7-,8-/m0/s1.
What are the key properties of [(3R,7S)-4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl] acetate?
[(3R,7S)-4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl] acetate has a molecular weight of 168.15 g/mol, XLogP of -0.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,7S)-4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl] acetate is sourced from PubChem (CID 11423805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).