[(1S,2R,3S,6R)-2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] 2-oxopropanoate

C10H14O4 — CID 134894639

IUPAC[(1S,2R,3S,6R)-2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] 2-oxopropanoate
SMILESCC(=O)C(=O)O[C@H]1CC[C@H]2O[C@H]2[C@@H]1C
InChIInChI=1S/C10H14O4/c1-5-7(14-10(12)6(2)11)3-4-8-9(5)13-8/h5,7-9H,3-4H2,1-2H3/t5-,7+,8-,9+/m1/s1
InChIKeyMVVNCLTUDYBAFZ-JYFAAPFMSA-N
MW198.22 g/mol
LogP0.68
Rot. Bonds2

About [(1S,2R,3S,6R)-2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] 2-oxopropanoate

[(1S,2R,3S,6R)-2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] 2-oxopropanoate (PubChem CID 134894639) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is [(1S,2R,3S,6R)-2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] 2-oxopropanoate.

Molecular Properties

Compound Name[(1S,2R,3S,6R)-2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] 2-oxopropanoate
PubChem CID134894639
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name[(1S,2R,3S,6R)-2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] 2-oxopropanoate
SMILESCC(=O)C(=O)O[C@H]1CC[C@H]2O[C@H]2[C@@H]1C
InChIInChI=1S/C10H14O4/c1-5-7(14-10(12)6(2)11)3-4-8-9(5)13-8/h5,7-9H,3-4H2,1-2H3/t5-,7+,8-,9+/m1/s1
InChIKeyMVVNCLTUDYBAFZ-JYFAAPFMSA-N
XLogP0.68
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,6R)-2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] 2-oxopropanoate?
The IUPAC name of [(1S,2R,3S,6R)-2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] 2-oxopropanoate (CID 134894639) is [(1S,2R,3S,6R)-2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] 2-oxopropanoate.
What is the SMILES notation for [(1S,2R,3S,6R)-2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] 2-oxopropanoate?
The canonical SMILES for [(1S,2R,3S,6R)-2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] 2-oxopropanoate is CC(=O)C(=O)O[C@H]1CC[C@H]2O[C@H]2[C@@H]1C.
What is the InChIKey of [(1S,2R,3S,6R)-2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] 2-oxopropanoate?
The InChIKey is MVVNCLTUDYBAFZ-JYFAAPFMSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-7(14-10(12)6(2)11)3-4-8-9(5)13-8/h5,7-9H,3-4H2,1-2H3/t5-,7+,8-,9+/m1/s1.
What are the key properties of [(1S,2R,3S,6R)-2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] 2-oxopropanoate?
[(1S,2R,3S,6R)-2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] 2-oxopropanoate has a molecular weight of 198.22 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,6R)-2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] 2-oxopropanoate is sourced from PubChem (CID 134894639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).