[(2R,3R)-2-methyl-6-oxo-1-oxaspiro[2.4]hept-4-en-2-yl]methyl acetate

C10H12O4 — CID 135036723

IUPAC[(2R,3R)-2-methyl-6-oxo-1-oxaspiro[2.4]hept-4-en-2-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)O[C@]12C=CC(=O)C2
InChIInChI=1S/C10H12O4/c1-7(11)13-6-9(2)10(14-9)4-3-8(12)5-10/h3-4H,5-6H2,1-2H3/t9-,10+/m1/s1
InChIKeyYIJLINUQVPEHET-ZJUUUORDSA-N
MW196.20 g/mol
LogP0.61
Rot. Bonds2

About [(2R,3R)-2-methyl-6-oxo-1-oxaspiro[2.4]hept-4-en-2-yl]methyl acetate

[(2R,3R)-2-methyl-6-oxo-1-oxaspiro[2.4]hept-4-en-2-yl]methyl acetate (PubChem CID 135036723) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is [(2R,3R)-2-methyl-6-oxo-1-oxaspiro[2.4]hept-4-en-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R)-2-methyl-6-oxo-1-oxaspiro[2.4]hept-4-en-2-yl]methyl acetate
PubChem CID135036723
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name[(2R,3R)-2-methyl-6-oxo-1-oxaspiro[2.4]hept-4-en-2-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)O[C@]12C=CC(=O)C2
InChIInChI=1S/C10H12O4/c1-7(11)13-6-9(2)10(14-9)4-3-8(12)5-10/h3-4H,5-6H2,1-2H3/t9-,10+/m1/s1
InChIKeyYIJLINUQVPEHET-ZJUUUORDSA-N
XLogP0.61
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.61
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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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-methyl-6-oxo-1-oxaspiro[2.4]hept-4-en-2-yl]methyl acetate?
The IUPAC name of [(2R,3R)-2-methyl-6-oxo-1-oxaspiro[2.4]hept-4-en-2-yl]methyl acetate (CID 135036723) is [(2R,3R)-2-methyl-6-oxo-1-oxaspiro[2.4]hept-4-en-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R)-2-methyl-6-oxo-1-oxaspiro[2.4]hept-4-en-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R)-2-methyl-6-oxo-1-oxaspiro[2.4]hept-4-en-2-yl]methyl acetate is CC(=O)OC[C@@]1(C)O[C@]12C=CC(=O)C2.
What is the InChIKey of [(2R,3R)-2-methyl-6-oxo-1-oxaspiro[2.4]hept-4-en-2-yl]methyl acetate?
The InChIKey is YIJLINUQVPEHET-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H12O4/c1-7(11)13-6-9(2)10(14-9)4-3-8(12)5-10/h3-4H,5-6H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of [(2R,3R)-2-methyl-6-oxo-1-oxaspiro[2.4]hept-4-en-2-yl]methyl acetate?
[(2R,3R)-2-methyl-6-oxo-1-oxaspiro[2.4]hept-4-en-2-yl]methyl acetate has a molecular weight of 196.20 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-methyl-6-oxo-1-oxaspiro[2.4]hept-4-en-2-yl]methyl acetate is sourced from PubChem (CID 135036723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).